1-benzyl-3-butylurea;1-butoxy-3-(pyridin-2-ylamino)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

C82H126N12O11S — CID 158712061

About 1-benzyl-3-butylurea;1-butoxy-3-(pyridin-2-ylamino)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-(pyridin-2-ylamino)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 158712061) has the molecular formula C82H126N12O11S and a molecular weight of 1488.05 g/mol. Its IUPAC name is 1-benzyl-3-butylurea;1-butoxy-3-(pyridin-2-ylamino)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-(pyridin-2-ylamino)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: 158712061
• Molecular Formula: C82H126N12O11S
• Molecular Weight: 1488.05 g/mol
• Exact Mass: 1486.94
• IUPAC Name: 1-benzyl-3-butylurea;1-butoxy-3-(pyridin-2-ylamino)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)COc1ccccn1.CCCCOCC(O)CSc1ccccn1
• InChI: InChI=1S/C12H20N2O2.C12H18N2O.C12H19NO3.C12H19NO2S.C12H17NO.C11H17N3O.C11H16N2O/c1-2-3-8-16-10-11(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/h4-7,11,15H,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)
• InChIKey: IIVSLKNSNPPWTP-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 314.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1488.05
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butylurea;1-butoxy-3-(pyridin-2-ylamino)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-(pyridin-2-ylamino)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 158712061) is 1-benzyl-3-butylurea;1-butoxy-3-(pyridin-2-ylamino)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-(pyridin-2-ylamino)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-(pyridin-2-ylamino)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)COc1ccccn1.CCCCOCC(O)CSc1ccccn1.

What is the InChIKey of 1-benzyl-3-butylurea;1-butoxy-3-(pyridin-2-ylamino)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 IIVSLKNSNPPWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2.C12H18N2O.C12H19NO3.C12H19NO2S.C12H17NO.C11H17N3O.C11H16N2O/c1-2-3-8-16-10-11(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/h4-7,11,15H,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-(pyridin-2-ylamino)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-(pyridin-2-ylamino)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 has a molecular weight of 1488.05 g/mol, XLogP of 13.31, 44 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-butylurea;1-butoxy-3-(pyridin-2-ylamino)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 158712061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).