(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide

C19H30N3O2+ — CID 8895935

IUPAC(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)[NH+]2CCCCCC2)cc1
InChIInChI=1S/C19H29N3O2/c1-15-8-10-17(11-9-15)20-18(23)14-21(3)19(24)16(2)22-12-6-4-5-7-13-22/h8-11,16H,4-7,12-14H2,1-3H3,(H,20,23)/p+1/t16-/m1/s1
InChIKeyFUTDHGLOLXXCJM-MRXNPFEDSA-O
MW332.47 g/mol
LogP1.24
Rot. Bonds5

About (2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide

(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide (PubChem CID 8895935) has the molecular formula C19H30N3O2+ and a molecular weight of 332.47 g/mol. Its IUPAC name is (2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
PubChem CID8895935
Molecular FormulaC19H30N3O2+
Molecular Weight332.47 g/mol
Exact Mass332.23
IUPAC Name(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)[NH+]2CCCCCC2)cc1
InChIInChI=1S/C19H29N3O2/c1-15-8-10-17(11-9-15)20-18(23)14-21(3)19(24)16(2)22-12-6-4-5-7-13-22/h8-11,16H,4-7,12-14H2,1-3H3,(H,20,23)/p+1/t16-/m1/s1
InChIKeyFUTDHGLOLXXCJM-MRXNPFEDSA-O
XLogP1.24
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8931364
(2S)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 8902549
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725879
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8546799
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-piperidin-1-ylpropanamide
CID 8894647
(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119265149
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[methyl-[(4-methylphenyl)methyl]amino]propanamide
CID 9024649
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide
CID 11944184
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 9264985
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanamide
CID 86918815
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]cyclopentanecarboxamide
CID 2672753

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
The IUPAC name of (2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide (CID 8895935) is (2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for (2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for (2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide is Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)[NH+]2CCCCCC2)cc1.
What is the InChIKey of (2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
The InChIKey is FUTDHGLOLXXCJM-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H29N3O2/c1-15-8-10-17(11-9-15)20-18(23)14-21(3)19(24)16(2)22-12-6-4-5-7-13-22/h8-11,16H,4-7,12-14H2,1-3H3,(H,20,23)/p+1/t16-/m1/s1.
What are the key properties of (2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide?
(2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide has a molecular weight of 332.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepan-1-ium-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 8895935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).