N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide

C32H38N2O4 — CID 90700534

IUPACN-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide
SMILESCCCOc1ccc(CN(C(=O)COc2ccccc2)C2CCCCN(Cc3ccccc3)C2=O)cc1C
InChIInChI=1S/C32H38N2O4/c1-3-20-37-30-18-17-27(21-25(30)2)23-34(31(35)24-38-28-14-8-5-9-15-28)29-16-10-11-19-33(32(29)36)22-26-12-6-4-7-13-26/h4-9,12-15,17-18,21,29H,3,10-11,16,19-20,22-24H2,1-2H3
InChIKeyJNKXRFUCWQBAMV-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.77
Rot. Bonds11

About N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide

N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide (PubChem CID 90700534) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide
PubChem CID90700534
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC NameN-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide
SMILESCCCOc1ccc(CN(C(=O)COc2ccccc2)C2CCCCN(Cc3ccccc3)C2=O)cc1C
InChIInChI=1S/C32H38N2O4/c1-3-20-37-30-18-17-27(21-25(30)2)23-34(31(35)24-38-28-14-8-5-9-15-28)29-16-10-11-19-33(32(29)36)22-26-12-6-4-7-13-26/h4-9,12-15,17-18,21,29H,3,10-11,16,19-20,22-24H2,1-2H3
InChIKeyJNKXRFUCWQBAMV-UHFFFAOYSA-N
XLogP5.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide
CID 25019027
2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 25019813
2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
CID 91247038
N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide
CID 25016471
2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
CID 91450378
2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
CID 90985934
2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
CID 90873334
N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-phenoxyacetyl)-N-propylpiperidine-4-carboxamide
CID 55630994
(3R)-1-[(3-methyl-4-propoxyphenyl)methyl]piperidin-3-ol
CID 167875684
2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
CID 154744659
1-benzyl-3-(3-methoxyphenyl)azepan-2-one
CID 20565337
N-[(1-benzylpyrrol-2-yl)methyl]-2-[cyclohexyl-(2-phenoxyacetyl)amino]-N-cyclopropylacetamide
CID 42776810

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide?
The IUPAC name of N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide (CID 90700534) is N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide?
The canonical SMILES for N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide is CCCOc1ccc(CN(C(=O)COc2ccccc2)C2CCCCN(Cc3ccccc3)C2=O)cc1C.
What is the InChIKey of N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide?
The InChIKey is JNKXRFUCWQBAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-3-20-37-30-18-17-27(21-25(30)2)23-34(31(35)24-38-28-14-8-5-9-15-28)29-16-10-11-19-33(32(29)36)22-26-12-6-4-7-13-26/h4-9,12-15,17-18,21,29H,3,10-11,16,19-20,22-24H2,1-2H3.
What are the key properties of N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide?
N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide has a molecular weight of 514.67 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-oxoazepan-3-yl)-N-[(3-methyl-4-propoxyphenyl)methyl]-2-phenoxyacetamide is sourced from PubChem (CID 90700534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).