N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide

C24H38N2O4 — CID 42699373

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide
SMILESCOc1ccc(CN(C(=O)CC(C)CC(C)(C)C)C2CCCCNC2=O)cc1OC
InChIInChI=1S/C24H38N2O4/c1-17(15-24(2,3)4)13-22(27)26(19-9-7-8-12-25-23(19)28)16-18-10-11-20(29-5)21(14-18)30-6/h10-11,14,17,19H,7-9,12-13,15-16H2,1-6H3,(H,25,28)
InChIKeyKXRLVIJOTJZRFB-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.16
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide

N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide (PubChem CID 42699373) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide
PubChem CID42699373
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide
SMILESCOc1ccc(CN(C(=O)CC(C)CC(C)(C)C)C2CCCCNC2=O)cc1OC
InChIInChI=1S/C24H38N2O4/c1-17(15-24(2,3)4)13-22(27)26(19-9-7-8-12-25-23(19)28)16-18-10-11-20(29-5)21(14-18)30-6/h10-11,14,17,19H,7-9,12-13,15-16H2,1-6H3,(H,25,28)
InChIKeyKXRLVIJOTJZRFB-UHFFFAOYSA-N
XLogP4.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide
CID 42700013
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)propanamide
CID 5150826
2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 26336442
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42466726
N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]cyclobutanecarboxamide
CID 42278052
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-5-methyl-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
CID 26346233
methyl 3-[4-[(3,4-dimethoxyphenyl)methyl-(2-oxoazepan-3-yl)sulfamoyl]phenyl]propanoate
CID 11420739
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-methylbutanamide
CID 19629245
3-(2-bromophenyl)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1-(2-oxoazepan-3-yl)urea
CID 42702110
N-benzyl-2-methyl-N-(2-oxoazepan-3-yl)propanamide
CID 42700000
(3R)-3-[[(2S)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]azepan-2-one
CID 42563386
[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7288550

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide (CID 42699373) is N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide is COc1ccc(CN(C(=O)CC(C)CC(C)(C)C)C2CCCCNC2=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide?
The InChIKey is KXRLVIJOTJZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-17(15-24(2,3)4)13-22(27)26(19-9-7-8-12-25-23(19)28)16-18-10-11-20(29-5)21(14-18)30-6/h10-11,14,17,19H,7-9,12-13,15-16H2,1-6H3,(H,25,28).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide?
N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide has a molecular weight of 418.58 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide is sourced from PubChem (CID 42699373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).