N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide

C24H38N4O2 — CID 112826142

IUPACN-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CN1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C24H38N4O2/c1-3-11-28(18-22-9-7-21(2)8-10-22)24(30)20-26-13-6-12-25(16-17-26)19-23(29)27-14-4-5-15-27/h7-10H,3-6,11-20H2,1-2H3
InChIKeyABQJPSRJIWOLKX-UHFFFAOYSA-N
MW414.59 g/mol
LogP2.36
Rot. Bonds8

About N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide

N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide (PubChem CID 112826142) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide
PubChem CID112826142
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC NameN-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide
SMILESCCCN(Cc1ccc(C)cc1)C(=O)CN1CCCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C24H38N4O2/c1-3-11-28(18-22-9-7-21(2)8-10-22)24(30)20-26-13-6-12-25(16-17-26)19-23(29)27-14-4-5-15-27/h7-10H,3-6,11-20H2,1-2H3
InChIKeyABQJPSRJIWOLKX-UHFFFAOYSA-N
XLogP2.36
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride
CID 119905981
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 111123253
N-[(4-methylphenyl)methyl]-2-(3-methylpyrrolidin-1-yl)-N-propylacetamide
CID 86879333
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(4-methylphenyl)methyl]-N-propylacetamide;hydrochloride
CID 120772245
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 9401594
N,N-diethyl-2-[4-[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-1,4-diazepan-1-yl]acetamide
CID 55568363
2-(azepan-1-yl)-N-benzyl-N-ethylacetamide
CID 108998993
2-(methylamino)-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 60686287
2-(4-methyl-N-propylanilino)-1-piperidin-1-ylethanone
CID 86906131
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125640

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide (CID 112826142) is N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide is CCCN(Cc1ccc(C)cc1)C(=O)CN1CCCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide?
The InChIKey is ABQJPSRJIWOLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-3-11-28(18-22-9-7-21(2)8-10-22)24(30)20-26-13-6-12-25(16-17-26)19-23(29)27-14-4-5-15-27/h7-10H,3-6,11-20H2,1-2H3.
What are the key properties of N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide?
N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide has a molecular weight of 414.59 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]-N-propylacetamide is sourced from PubChem (CID 112826142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).