(4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide

C21H26N2O3 — CID 125166380

IUPAC(4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide
SMILESC[C@@]1(O)CCCN(C(=O)Nc2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3/c1-21(25)12-7-14-23(15-13-21)20(24)22-18-10-5-6-11-19(18)26-16-17-8-3-2-4-9-17/h2-6,8-11,25H,7,12-16H2,1H3,(H,22,24)/t21-/m1/s1
InChIKeyAGZIFKBWVRZKHL-OAQYLSRUSA-N
MW354.45 g/mol
LogP4.03
Rot. Bonds4

About (4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide

(4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide (PubChem CID 125166380) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide
PubChem CID125166380
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide
SMILESC[C@@]1(O)CCCN(C(=O)Nc2ccccc2OCc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3/c1-21(25)12-7-14-23(15-13-21)20(24)22-18-10-5-6-11-19(18)26-16-17-8-3-2-4-9-17/h2-6,8-11,25H,7,12-16H2,1H3,(H,22,24)/t21-/m1/s1
InChIKeyAGZIFKBWVRZKHL-OAQYLSRUSA-N
XLogP4.03
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-oxo-N-(2-phenylmethoxyphenyl)-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 118778157
N-(2-chlorophenyl)-4-hydroxy-4-methylazepane-1-carboxamide
CID 107406894
(3S)-3-N-benzyl-1-N-(2-ethoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 93071343
4-N-benzyl-1-N-(2-methoxyphenyl)-4-methylpiperidine-1,4-dicarboxamide
CID 52998868
(3S)-3-hydroxy-3-(hydroxymethyl)-N-[2-(3-phenylpropoxy)phenyl]pyrrolidine-1-carboxamide
CID 125167089
N-[2-(3-methoxypropoxy)phenyl]pyrrolidine-1-carboxamide
CID 47373598
1-[(2-methoxyphenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123407
4-benzyl-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 6468674
N-(4-methyl-2-phenylmethoxyphenyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 52667395
2-chloro-N-(2-phenylmethoxyphenyl)acetamide
CID 154832938
2-[2-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)amino]phenyl]acetic acid
CID 103357280
3-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]-5-methyl-1H-pyrrole-2-carboxylic acid
CID 107405748

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide?
The IUPAC name of (4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide (CID 125166380) is (4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide.
What is the SMILES notation for (4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide?
The canonical SMILES for (4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide is C[C@@]1(O)CCCN(C(=O)Nc2ccccc2OCc2ccccc2)CC1.
What is the InChIKey of (4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide?
The InChIKey is AGZIFKBWVRZKHL-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(25)12-7-14-23(15-13-21)20(24)22-18-10-5-6-11-19(18)26-16-17-8-3-2-4-9-17/h2-6,8-11,25H,7,12-16H2,1H3,(H,22,24)/t21-/m1/s1.
What are the key properties of (4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide?
(4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-4-methyl-N-(2-phenylmethoxyphenyl)azepane-1-carboxamide is sourced from PubChem (CID 125166380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).