2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide

C16H25N3O3 — CID 78854431

IUPAC2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)NCCCO
InChIInChI=1S/C16H25N3O3/c1-12(2)14(15(21)17-9-6-10-20)19-16(22)18-11-13-7-4-3-5-8-13/h3-5,7-8,12,14,20H,6,9-11H2,1-2H3,(H,17,21)(H2,18,19,22)
InChIKeyRXBNGCHIGDWWGK-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.01
Rot. Bonds8

About 2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide

2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide (PubChem CID 78854431) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide
PubChem CID78854431
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)NCCCO
InChIInChI=1S/C16H25N3O3/c1-12(2)14(15(21)17-9-6-10-20)19-16(22)18-11-13-7-4-3-5-8-13/h3-5,7-8,12,14,20H,6,9-11H2,1-2H3,(H,17,21)(H2,18,19,22)
InChIKeyRXBNGCHIGDWWGK-UHFFFAOYSA-N
XLogP1.01
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 119168687
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 55596529
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
benzyl N-[(2S)-1-(4-hydroxybutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 10687296
1-benzyl-3-(1-hydroxy-3-methylbutan-2-yl)urea
CID 74321598
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
1-benzyl-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94035272
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide (CID 78854431) is 2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide is CC(C)C(NC(=O)NCc1ccccc1)C(=O)NCCCO.
What is the InChIKey of 2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide?
The InChIKey is RXBNGCHIGDWWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12(2)14(15(21)17-9-6-10-20)19-16(22)18-11-13-7-4-3-5-8-13/h3-5,7-8,12,14,20H,6,9-11H2,1-2H3,(H,17,21)(H2,18,19,22).
What are the key properties of 2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide?
2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide has a molecular weight of 307.39 g/mol, XLogP of 1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide is sourced from PubChem (CID 78854431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).