2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid

C19H26N2O4 — CID 166275818

IUPAC2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)N1CCCC[C@H](N2CCOCC2)C1
InChIInChI=1S/C19H26N2O4/c1-14-16(6-4-7-17(14)19(23)24)18(22)21-8-3-2-5-15(13-21)20-9-11-25-12-10-20/h4,6-7,15H,2-3,5,8-13H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyRPUYNTGOMCDDPF-HNNXBMFYSA-N
MW346.43 g/mol
LogP2.02
Rot. Bonds3

About 2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid

2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid (PubChem CID 166275818) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid
PubChem CID166275818
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)N1CCCC[C@H](N2CCOCC2)C1
InChIInChI=1S/C19H26N2O4/c1-14-16(6-4-7-17(14)19(23)24)18(22)21-8-3-2-5-15(13-21)20-9-11-25-12-10-20/h4,6-7,15H,2-3,5,8-13H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyRPUYNTGOMCDDPF-HNNXBMFYSA-N
XLogP2.02
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 110472085
(2-hydroxy-3-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 63527838
(4-methylphenyl)-(3-morpholin-4-ylpiperidin-1-yl)methanone
CID 121451758
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(2-hydroxy-3-methylphenyl)methanone
CID 78980075
(2-aminophenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone;dihydrochloride
CID 119946729
3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
CID 107112174
methyl 2-[[(3S)-3-morpholin-4-ylpiperidine-1-carbonyl]amino]benzoate
CID 31015711
(4-methylthiophen-3-yl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 136512721
(5-amino-2-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 63168260
3-[(3S,4S)-3-(hydroxymethyl)-4-(oxan-4-yl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
CID 166291080
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone
CID 103863739
(3R)-N-(3-acetylphenyl)-3-morpholin-4-ylpiperidine-1-carboxamide
CID 29022203

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid?
The IUPAC name of 2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid (CID 166275818) is 2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid is Cc1c(C(=O)O)cccc1C(=O)N1CCCC[C@H](N2CCOCC2)C1.
What is the InChIKey of 2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid?
The InChIKey is RPUYNTGOMCDDPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-14-16(6-4-7-17(14)19(23)24)18(22)21-8-3-2-5-15(13-21)20-9-11-25-12-10-20/h4,6-7,15H,2-3,5,8-13H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid?
2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid has a molecular weight of 346.43 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3S)-3-morpholin-4-ylazepane-1-carbonyl]benzoic acid is sourced from PubChem (CID 166275818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).