(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide

C18H27N3O4 — CID 26742078

IUPAC(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CN(C(=O)NC(C)C)CCC[C@H]2O)cc1
InChIInChI=1S/C18H27N3O4/c1-12(2)19-18(24)21-10-4-5-16(22)15(11-21)20-17(23)13-6-8-14(25-3)9-7-13/h6-9,12,15-16,22H,4-5,10-11H2,1-3H3,(H,19,24)(H,20,23)/t15-,16-/m1/s1
InChIKeyDKCWLSPGJULXDL-HZPDHXFCSA-N
MW349.43 g/mol
LogP1.37
Rot. Bonds4

About (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide

(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide (PubChem CID 26742078) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide
PubChem CID26742078
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CN(C(=O)NC(C)C)CCC[C@H]2O)cc1
InChIInChI=1S/C18H27N3O4/c1-12(2)19-18(24)21-10-4-5-16(22)15(11-21)20-17(23)13-6-8-14(25-3)9-7-13/h6-9,12,15-16,22H,4-5,10-11H2,1-3H3,(H,19,24)(H,20,23)/t15-,16-/m1/s1
InChIKeyDKCWLSPGJULXDL-HZPDHXFCSA-N
XLogP1.37
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-N-[4-hydroxy-1-[(4-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505449
N-(4-hydroxyazepan-3-yl)-4-methoxybenzamide
CID 74505343
N-[(1S,3S)-3-hydroxycyclohexyl]-4-methoxybenzamide
CID 95983830
(3S)-3-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92872947
(3S)-3-hydroxy-N-[4-(propan-2-ylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 94165774
(3R)-3-hydroxy-N-[4-(propan-2-ylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 94165775
N-[(1R,2R)-2-[(4-methoxybenzoyl)amino]cyclohexyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 51071660
4-[1-[(4-methoxybenzoyl)amino]-2-(2-methylpropylamino)-2-oxoethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 46020666
(2S)-2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 94143800
2-(4-methoxyphenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 47173608
N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide
CID 26741961
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043150

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide?
The IUPAC name of (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide (CID 26742078) is (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide.
What is the SMILES notation for (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide?
The canonical SMILES for (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide is COc1ccc(C(=O)N[C@@H]2CN(C(=O)NC(C)C)CCC[C@H]2O)cc1.
What is the InChIKey of (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide?
The InChIKey is DKCWLSPGJULXDL-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(2)19-18(24)21-10-4-5-16(22)15(11-21)20-17(23)13-6-8-14(25-3)9-7-13/h6-9,12,15-16,22H,4-5,10-11H2,1-3H3,(H,19,24)(H,20,23)/t15-,16-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide?
(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-propan-2-ylazepane-1-carboxamide is sourced from PubChem (CID 26742078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).