2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide

C16H26N4O2 — CID 119502329

IUPAC2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
SMILESCNCCNC(=O)C(NC(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C16H26N4O2/c1-12(2)14(15(21)18-10-9-17-3)20-16(22)19-11-13-7-5-4-6-8-13/h4-8,12,14,17H,9-11H2,1-3H3,(H,18,21)(H2,19,20,22)
InChIKeyRWTSLGGNWMFXOF-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.85
Rot. Bonds8

About 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide

2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide (PubChem CID 119502329) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
PubChem CID119502329
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
SMILESCNCCNC(=O)C(NC(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C16H26N4O2/c1-12(2)14(15(21)18-10-9-17-3)20-16(22)19-11-13-7-5-4-6-8-13/h4-8,12,14,17H,9-11H2,1-3H3,(H,18,21)(H2,19,20,22)
InChIKeyRWTSLGGNWMFXOF-UHFFFAOYSA-N
XLogP0.85
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide
CID 78854431
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274
4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 119168687
2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 55596529
1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride
CID 155817741
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide
CID 55544264
1-benzyl-3-(1-hydroxy-3-methylbutan-2-yl)urea
CID 74321598
1-benzyl-3-butan-2-ylurea
CID 10512480

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide?
The IUPAC name of 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide (CID 119502329) is 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide is CNCCNC(=O)C(NC(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide?
The InChIKey is RWTSLGGNWMFXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12(2)14(15(21)18-10-9-17-3)20-16(22)19-11-13-7-5-4-6-8-13/h4-8,12,14,17H,9-11H2,1-3H3,(H,18,21)(H2,19,20,22).
What are the key properties of 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide?
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide has a molecular weight of 306.41 g/mol, XLogP of 0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide is sourced from PubChem (CID 119502329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).