N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide

C22H27N3O2 — CID 125165780

IUPACN-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide
SMILESCc1ccccc1[C@H](NC(=O)CCN1CCCCCC1=O)c1ccncc1
InChIInChI=1S/C22H27N3O2/c1-17-7-4-5-8-19(17)22(18-10-13-23-14-11-18)24-20(26)12-16-25-15-6-2-3-9-21(25)27/h4-5,7-8,10-11,13-14,22H,2-3,6,9,12,15-16H2,1H3,(H,24,26)/t22-/m1/s1
InChIKeyDGJXSXYMGFEADA-JOCHJYFZSA-N
MW365.48 g/mol
LogP3.39
Rot. Bonds6

About N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide

N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide (PubChem CID 125165780) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide
PubChem CID125165780
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide
SMILESCc1ccccc1[C@H](NC(=O)CCN1CCCCCC1=O)c1ccncc1
InChIInChI=1S/C22H27N3O2/c1-17-7-4-5-8-19(17)22(18-10-13-23-14-11-18)24-20(26)12-16-25-15-6-2-3-9-21(25)27/h4-5,7-8,10-11,13-14,22H,2-3,6,9,12,15-16H2,1H3,(H,24,26)/t22-/m1/s1
InChIKeyDGJXSXYMGFEADA-JOCHJYFZSA-N
XLogP3.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methylphenyl)-pyridin-4-ylmethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 118789936
N-[(1R)-2-methyl-1-(2-methylphenyl)propyl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 95352258
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 125159123
N-(2-methyl-1-phenylpropyl)-3-(2-oxoazepan-1-yl)propanamide
CID 131945632
4-(azepan-1-yl)-N-[(R)-(2,5-dimethylphenyl)-pyridin-4-ylmethyl]butanamide
CID 92556031
N-[(S)-(2-methylphenyl)-phenylmethyl]-2-pyridin-4-ylacetamide
CID 95228803
N-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
CID 74246576
2-[carbamoyl(methyl)amino]-N-[(S)-(2-methylphenyl)-pyridin-4-ylmethyl]acetamide
CID 126423419
1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]urea
CID 126448565
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-methylphenyl)-pyridin-4-ylmethyl]acetamide
CID 77095713
[2-(2,4-dimethylphenyl)-1-[3-(2-oxopiperidin-1-yl)propanoylamino]ethyl]boronic acid
CID 153158776
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 31321499

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide?
The IUPAC name of N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide (CID 125165780) is N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide.
What is the SMILES notation for N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide?
The canonical SMILES for N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide is Cc1ccccc1[C@H](NC(=O)CCN1CCCCCC1=O)c1ccncc1.
What is the InChIKey of N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide?
The InChIKey is DGJXSXYMGFEADA-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-17-7-4-5-8-19(17)22(18-10-13-23-14-11-18)24-20(26)12-16-25-15-6-2-3-9-21(25)27/h4-5,7-8,10-11,13-14,22H,2-3,6,9,12,15-16H2,1H3,(H,24,26)/t22-/m1/s1.
What are the key properties of N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide?
N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide has a molecular weight of 365.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-methylphenyl)-pyridin-4-ylmethyl]-3-(2-oxoazepan-1-yl)propanamide is sourced from PubChem (CID 125165780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).