N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide

C27H30N2O3 — CID 10836395

IUPACN-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
SMILESO=C(N[C@H]1CN(Cc2ccccc2)CCC[C@@H]1O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H30N2O3/c30-26-12-7-17-29(18-21-8-3-1-4-9-21)19-25(26)28-27(31)23-13-15-24(16-14-23)32-20-22-10-5-2-6-11-22/h1-6,8-11,13-16,25-26,30H,7,12,17-20H2,(H,28,31)/t25-,26-/m0/s1
InChIKeyUTAMDSHXFLNCGA-UIOOFZCWSA-N
MW430.55 g/mol
LogP4.02
Rot. Bonds7

About N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide

N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide (PubChem CID 10836395) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
PubChem CID10836395
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC NameN-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
SMILESO=C(N[C@H]1CN(Cc2ccccc2)CCC[C@@H]1O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H30N2O3/c30-26-12-7-17-29(18-21-8-3-1-4-9-21)19-25(26)28-27(31)23-13-15-24(16-14-23)32-20-22-10-5-2-6-11-22/h1-6,8-11,13-16,25-26,30H,7,12,17-20H2,(H,28,31)/t25-,26-/m0/s1
InChIKeyUTAMDSHXFLNCGA-UIOOFZCWSA-N
XLogP4.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide
CID 74418879
N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide
CID 26741961
4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
CID 26742263
4-hydroxy-N-[4-hydroxy-1-[(4-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505449
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide
CID 26742059
4-(2-amino-2-oxoethoxy)-N-[1-[(4-fluorophenyl)methyl]-4-hydroxyazepan-3-yl]benzamide
CID 74505277
[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
CID 10876703
4-(2-amino-2-oxoethoxy)-N-[4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505286
4-(2-amino-2-oxoethoxy)-N-[(3R,4R)-4-hydroxy-1-(pyridin-2-ylmethyl)azepan-3-yl]benzamide
CID 26741996
4-[4-[(1-benzylpiperidin-3-yl)carbamoyl]phenoxy]benzamide
CID 56545592
1-benzyl-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 43922210

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide (CID 10836395) is N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide is O=C(N[C@H]1CN(Cc2ccccc2)CCC[C@@H]1O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide?
The InChIKey is UTAMDSHXFLNCGA-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H30N2O3/c30-26-12-7-17-29(18-21-8-3-1-4-9-21)19-25(26)28-27(31)23-13-15-24(16-14-23)32-20-22-10-5-2-6-11-22/h1-6,8-11,13-16,25-26,30H,7,12,17-20H2,(H,28,31)/t25-,26-/m0/s1.
What are the key properties of N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide?
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide has a molecular weight of 430.55 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 10836395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).