(2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

C19H30N3O2+ — CID 9032997

IUPAC(2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH+]1CCCCCC1
InChIInChI=1S/C19H29N3O2/c1-14-9-8-10-15(2)18(14)21-17(23)13-20-19(24)16(3)22-11-6-4-5-7-12-22/h8-10,16H,4-7,11-13H2,1-3H3,(H,20,24)(H,21,23)/p+1/t16-/m0/s1
InChIKeySBYVSYJFTSOYNF-INIZCTEOSA-O
MW332.47 g/mol
LogP1.21
Rot. Bonds5

About (2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide

(2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (PubChem CID 9032997) has the molecular formula C19H30N3O2+ and a molecular weight of 332.47 g/mol. Its IUPAC name is (2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
PubChem CID9032997
Molecular FormulaC19H30N3O2+
Molecular Weight332.47 g/mol
Exact Mass332.23
IUPAC Name(2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH+]1CCCCCC1
InChIInChI=1S/C19H29N3O2/c1-14-9-8-10-15(2)18(14)21-17(23)13-20-19(24)16(3)22-11-6-4-5-7-12-22/h8-10,16H,4-7,11-13H2,1-3H3,(H,20,24)(H,21,23)/p+1/t16-/m0/s1
InChIKeySBYVSYJFTSOYNF-INIZCTEOSA-O
XLogP1.21
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-piperidin-1-ium-1-ylpropanamide
CID 9032781
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9034770
1-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9034713
N-(2,6-dimethylphenyl)-2-[(2-piperidin-1-ium-1-ylacetyl)amino]acetamide
CID 8894549
(2R)-2-(azepan-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9032994
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
(2S)-N-(2,6-dimethylphenyl)-2-morpholin-4-ium-4-ylpropanamide
CID 9275992
N-(2-methyl-6-propan-2-ylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 2652799
(2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11943813
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(2-methylphenyl)sulfanylpropanamide
CID 60561702
(2R)-2-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9033789
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenoxypropanamide
CID 51140359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The IUPAC name of (2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide (CID 9032997) is (2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for (2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for (2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH+]1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
The InChIKey is SBYVSYJFTSOYNF-INIZCTEOSA-O. The full InChI is InChI=1S/C19H29N3O2/c1-14-9-8-10-15(2)18(14)21-17(23)13-20-19(24)16(3)22-11-6-4-5-7-12-22/h8-10,16H,4-7,11-13H2,1-3H3,(H,20,24)(H,21,23)/p+1/t16-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide?
(2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide has a molecular weight of 332.47 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-ium-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 9032997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).