1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea

C16H27N3O — CID 115573375

IUPAC1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea
SMILESCN(CCCNC(=O)NC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C16H27N3O/c1-16(2,3)18-15(20)17-11-8-12-19(4)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3,(H2,17,18,20)
InChIKeyOBBCXHSSECAYHM-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.61
Rot. Bonds6

About 1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea

1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea (PubChem CID 115573375) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea
PubChem CID115573375
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea
SMILESCN(CCCNC(=O)NC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C16H27N3O/c1-16(2,3)18-15(20)17-11-8-12-19(4)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3,(H2,17,18,20)
InChIKeyOBBCXHSSECAYHM-UHFFFAOYSA-N
XLogP2.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea
CID 115582781
3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid
CID 113340772
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-2-phenylpropanamide
CID 46532557
N-[3-[benzyl(methyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 62490939
(2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835665
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
CID 46647437
2-amino-N-[3-[benzyl(methyl)amino]propyl]acetamide;dihydrochloride
CID 119835671
N'-benzyl-N-tert-butyl-N'-methylbutane-1,4-diamine
CID 62423998
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]benzamide
CID 41306011
N-[3-[benzyl(methyl)amino]propyl]-2-fluorobenzamide
CID 110444087
1-[3-[benzyl(methyl)amino]propyl]-3-propylthiourea
CID 115573153

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea (CID 115573375) is 1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea is CN(CCCNC(=O)NC(C)(C)C)Cc1ccccc1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea?
The InChIKey is OBBCXHSSECAYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-16(2,3)18-15(20)17-11-8-12-19(4)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea?
1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea has a molecular weight of 277.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea is sourced from PubChem (CID 115573375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).