3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide

C21H32N4O3 — CID 55340431

IUPAC3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCCN1CCCCCC1=O
InChIInChI=1S/C21H32N4O3/c1-16(2)19(24-21(28)23-17-10-5-3-6-11-17)20(27)22-13-9-15-25-14-8-4-7-12-18(25)26/h3,5-6,10-11,16,19H,4,7-9,12-15H2,1-2H3,(H,22,27)(H2,23,24,28)
InChIKeyJIFNIGMFROMNJO-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.74
Rot. Bonds8

About 3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide

3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide (PubChem CID 55340431) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound Name3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide
PubChem CID55340431
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCCN1CCCCCC1=O
InChIInChI=1S/C21H32N4O3/c1-16(2)19(24-21(28)23-17-10-5-3-6-11-17)20(27)22-13-9-15-25-14-8-4-7-12-18(25)26/h3,5-6,10-11,16,19H,4,7-9,12-15H2,1-2H3,(H,22,27)(H2,23,24,28)
InChIKeyJIFNIGMFROMNJO-UHFFFAOYSA-N
XLogP2.74
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[3-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-2-yl]benzamide
CID 112763209
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 86925821
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 60569215
1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8658879
N-[2-(2-oxopiperidin-1-yl)ethyl]-2,2-diphenylacetamide
CID 110722740
(2S)-2-amino-4-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pentanamide
CID 119687909
tert-butyl 4-[2-[[3-methyl-2-(phenylcarbamoylamino)butanoyl]amino]ethyl]piperazine-1-carboxylate
CID 56523059
(2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 51943603
1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111147593
N-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]-2-phenylacetamide
CID 78802507
N-[(2-chlorophenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 46643344

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of 3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide (CID 55340431) is 3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for 3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for 3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide is CC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCCN1CCCCCC1=O.
What is the InChIKey of 3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide?
The InChIKey is JIFNIGMFROMNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-16(2)19(24-21(28)23-17-10-5-3-6-11-17)20(27)22-13-9-15-25-14-8-4-7-12-18(25)26/h3,5-6,10-11,16,19H,4,7-9,12-15H2,1-2H3,(H,22,27)(H2,23,24,28).
What are the key properties of 3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide?
3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide has a molecular weight of 388.51 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 55340431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).