N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide

C28H32N2O4 — CID 26741961

IUPACN-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide
SMILESCOc1cccc(CN2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCc4ccccc4)cc3)C2)c1
InChIInChI=1S/C28H32N2O4/c1-33-25-10-5-9-22(17-25)18-30-16-6-11-27(31)26(19-30)29-28(32)23-12-14-24(15-13-23)34-20-21-7-3-2-4-8-21/h2-5,7-10,12-15,17,26-27,31H,6,11,16,18-20H2,1H3,(H,29,32)/t26-,27-/m1/s1
InChIKeyBRMDNTZMXCEQGM-KAYWLYCHSA-N
MW460.57 g/mol
LogP4.03
Rot. Bonds8

About N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide

N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide (PubChem CID 26741961) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide
PubChem CID26741961
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC NameN-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide
SMILESCOc1cccc(CN2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCc4ccccc4)cc3)C2)c1
InChIInChI=1S/C28H32N2O4/c1-33-25-10-5-9-22(17-25)18-30-16-6-11-27(31)26(19-30)29-28(32)23-12-14-24(15-13-23)34-20-21-7-3-2-4-8-21/h2-5,7-10,12-15,17,26-27,31H,6,11,16,18-20H2,1H3,(H,29,32)/t26-,27-/m1/s1
InChIKeyBRMDNTZMXCEQGM-KAYWLYCHSA-N
XLogP4.03
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395
4-(2-amino-2-oxoethoxy)-N-[4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505286
N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide
CID 74418879
4-hydroxy-N-[4-hydroxy-1-[(4-methoxyphenyl)methyl]azepan-3-yl]benzamide
CID 74505449
4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
CID 26742263
[(3R,4R)-1-benzyl-3-[(4-phenylmethoxybenzoyl)amino]azepan-4-yl] 4-(2,6-dimethoxybenzoyl)-3,5-bis(phenylmethoxy)benzoate
CID 10876703
N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide
CID 26742059
2-chloro-N-[(3S)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzamide
CID 25449017
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
4-(2-amino-2-oxoethoxy)-N-[1-[(4-fluorophenyl)methyl]-4-hydroxyazepan-3-yl]benzamide
CID 74505277
N-(4-hydroxy-1-methylsulfonylpyrrolidin-3-yl)-4-phenylmethoxybenzamide
CID 67840213
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide (CID 26741961) is N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide is COc1cccc(CN2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCc4ccccc4)cc3)C2)c1.
What is the InChIKey of N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide?
The InChIKey is BRMDNTZMXCEQGM-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-33-25-10-5-9-22(17-25)18-30-16-6-11-27(31)26(19-30)29-28(32)23-12-14-24(15-13-23)34-20-21-7-3-2-4-8-21/h2-5,7-10,12-15,17,26-27,31H,6,11,16,18-20H2,1H3,(H,29,32)/t26-,27-/m1/s1.
What are the key properties of N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide?
N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide has a molecular weight of 460.57 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-hydroxy-1-[(3-methoxyphenyl)methyl]azepan-3-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 26741961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).