(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide

C17H27N2O2+ — CID 9249893

IUPAC(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)[NH+]1CCCCCC1
InChIInChI=1S/C17H26N2O2/c1-13-8-9-16(21-3)15(12-13)18-17(20)14(2)19-10-6-4-5-7-11-19/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,18,20)/p+1/t14-/m0/s1
InChIKeyKOQOGOQOHVQLLS-AWEZNQCLSA-O
MW291.42 g/mol
LogP1.79
Rot. Bonds4

About (2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide

(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide (PubChem CID 9249893) has the molecular formula C17H27N2O2+ and a molecular weight of 291.42 g/mol. Its IUPAC name is (2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
PubChem CID9249893
Molecular FormulaC17H27N2O2+
Molecular Weight291.42 g/mol
Exact Mass291.21
IUPAC Name(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](C)[NH+]1CCCCCC1
InChIInChI=1S/C17H26N2O2/c1-13-8-9-16(21-3)15(12-13)18-17(20)14(2)19-10-6-4-5-7-11-19/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,18,20)/p+1/t14-/m0/s1
InChIKeyKOQOGOQOHVQLLS-AWEZNQCLSA-O
XLogP1.79
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(2-methoxy-5-methylphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 9249574
(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9445490
(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9275219
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446138
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 9495106
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9444442
(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274984
(2R)-N-(2,5-dimethoxyphenyl)-2-(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)propanamide
CID 7437037
(2S)-2-amino-N-(2-methoxy-5-methylphenyl)propanamide
CID 22690513
(2R)-2-(azepan-1-ium-1-yl)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 9249933
(2S)-N-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 9274960

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide?
The IUPAC name of (2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide (CID 9249893) is (2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide is COc1ccc(C)cc1NC(=O)[C@H](C)[NH+]1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide?
The InChIKey is KOQOGOQOHVQLLS-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H26N2O2/c1-13-8-9-16(21-3)15(12-13)18-17(20)14(2)19-10-6-4-5-7-11-19/h8-9,12,14H,4-7,10-11H2,1-3H3,(H,18,20)/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide?
(2S)-2-(azepan-1-ium-1-yl)-N-(2-methoxy-5-methylphenyl)propanamide has a molecular weight of 291.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 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-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 9249893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).