1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea — IUPAC name, SMILES, InChIKey & properties

Name: 1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea

1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea (PubChem CID 159275939) has the molecular formula C109H169N13O17S and a molecular weight of 1965.69 g/mol. Its IUPAC name is 1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name	1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea
PubChem CID	159275939
Molecular Formula	C109H169N13O17S
Molecular Weight	1965.69 g/mol
Exact Mass	1964.25
IUPAC Name	1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea
SMILES	CCCCNC(=O)Cc1ccccc1.CCCCNC(=O)Cc1ccncc1.CCCCNC(=O)NCc1ccccc1.CCCCNC(=O)NCc1ccccn1.CCCCOCC(O)CNc1ccccn1.CCCCOCC(O)COCc1ccccc1.CCCCOCC(O)COCc1ccccn1.CCCCOCC(O)COc1ccccn1.CCCCOCC(O)CSc1ccccn1
InChI	InChI=1S/C14H22O3.C13H21NO3.C12H20N2O2.C12H18N2O.C12H19NO3.C12H19NO2S.C12H17NO.C11H17N3O.C11H16N2O/c1-2-3-9-16-11-14(15)12-17-10-13-7-5-4-6-8-13;1-2-3-8-16-10-13(15)11-17-9-12-6-4-5-7-14-12;1-2-3-8-16-10-11(15)9-14-12-6-4-5-7-13-12;1-2-3-9-13-12(15)14-10-11-7-5-4-6-8-11;21-2-3-8-15-9-11(14)10-16-12-6-4-5-7-13-12;1-2-3-9-13-12(14)10-11-7-5-4-6-8-11;1-2-3-7-13-11(15)14-9-10-6-4-5-8-12-10;1-2-3-6-13-11(14)9-10-4-7-12-8-5-10/h4-8,14-15H,2-3,9-12H2,1H3;4-7,13,15H,2-3,8-11H2,1H3;4-7,11,15H,2-3,8-10H2,1H3,(H,13,14);4-8H,2-3,9-10H2,1H3,(H2,13,14,15);24-7,11,14H,2-3,8-10H2,1H3;4-8H,2-3,9-10H2,1H3,(H,13,14);4-6,8H,2-3,7,9H2,1H3,(H2,13,14,15);4-5,7-8H,2-3,6,9H2,1H3,(H,13,14)
InChIKey	KYHSAZLFHGNOCF-UHFFFAOYSA-N
XLogP	17.47
TPSA	404.82 Å²
H-Bond Donors	12
H-Bond Acceptors	25
Rotatable Bonds	62
Heavy Atoms	140
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.69
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea?

The IUPAC name of 1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea (CID 159275939) is 1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea.

What is the SMILES notation for 1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea?

The canonical SMILES for 1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea is CCCCNC(=O)Cc1ccccc1.CCCCNC(=O)Cc1ccncc1.CCCCNC(=O)NCc1ccccc1.CCCCNC(=O)NCc1ccccn1.CCCCOCC(O)CNc1ccccn1.CCCCOCC(O)COCc1ccccc1.CCCCOCC(O)COCc1ccccn1.CCCCOCC(O)COc1ccccn1.CCCCOCC(O)CSc1ccccn1.

What is the InChIKey of 1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea?

The InChIKey is KYHSAZLFHGNOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3.C13H21NO3.C12H20N2O2.C12H18N2O.C12H19NO3.C12H19NO2S.C12H17NO.C11H17N3O.C11H16N2O/c1-2-3-9-16-11-14(15)12-17-10-13-7-5-4-6-8-13;1-2-3-8-16-10-13(15)11-17-9-12-6-4-5-7-14-12;1-2-3-8-16-10-11(15)9-14-12-6-4-5-7-13-12;1-2-3-9-13-12(15)14-10-11-7-5-4-6-8-11;2*1-2-3-8-15-9-11(14)10-16-12-6-4-5-7-13-12;1-2-3-9-13-12(14)10-11-7-5-4-6-8-11;1-2-3-7-13-11(15)14-9-10-6-4-5-8-12-10;1-2-3-6-13-11(14)9-10-4-7-12-8-5-10/h4-8,14-15H,2-3,9-12H2,1H3;4-7,13,15H,2-3,8-11H2,1H3;4-7,11,15H,2-3,8-10H2,1H3,(H,13,14);4-8H,2-3,9-10H2,1H3,(H2,13,14,15);2*4-7,11,14H,2-3,8-10H2,1H3;4-8H,2-3,9-10H2,1H3,(H,13,14);4-6,8H,2-3,7,9H2,1H3,(H2,13,14,15);4-5,7-8H,2-3,6,9H2,1H3,(H,13,14).

What are the key properties of 1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea?

Where does this data come from?

All data for 1-benzyl-3-butylurea;1-butoxy-3-phenylmethoxypropan-2-ol;1-butoxy-3-(pyridin-2-ylamino)propan-2-ol;1-butoxy-3-(pyridin-2-ylmethoxy)propan-2-ol;1-butoxy-3-pyridin-2-yloxypropan-2-ol;1-butoxy-3-pyridin-2-ylsulfanylpropan-2-ol;N-butyl-2-phenylacetamide;N-butyl-2-pyridin-4-ylacetamide;1-butyl-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 159275939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).