N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide

C24H29N5O4 — CID 45180085

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C24H29N5O4/c1-28(15-22-26-17-6-4-5-7-18(17)27-22)23(30)13-19-24(31)25-10-11-29(19)14-16-8-9-20(32-2)21(12-16)33-3/h4-9,12,19H,10-11,13-15H2,1-3H3,(H,25,31)(H,26,27)
InChIKeyBZLVFGOPWBYFBJ-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.93
Rot. Bonds8

About N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide

N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide (PubChem CID 45180085) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
PubChem CID45180085
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C24H29N5O4/c1-28(15-22-26-17-6-4-5-7-18(17)27-22)23(30)13-19-24(31)25-10-11-29(19)14-16-8-9-20(32-2)21(12-16)33-3/h4-9,12,19H,10-11,13-15H2,1-3H3,(H,25,31)(H,26,27)
InChIKeyBZLVFGOPWBYFBJ-UHFFFAOYSA-N
XLogP1.93
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45224119
2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 91828312
N-(2-hydroxyethyl)-N-methyl-2-[(2S)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95728025
N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-phenoxyethyl)acetamide
CID 45191747
2-[(2R)-1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 42305682
N-butyl-N-methyl-2-[(2R)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95710109
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
CID 95727216
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 95723144
N-(2-methoxyethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 56885671
N,N-diethyl-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95727326
N-methyl-2-[(2R)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-propan-2-ylacetamide
CID 95725127
2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45224138

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide (CID 45180085) is N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide is COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The InChIKey is BZLVFGOPWBYFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-28(15-22-26-17-6-4-5-7-18(17)27-22)23(30)13-19-24(31)25-10-11-29(19)14-16-8-9-20(32-2)21(12-16)33-3/h4-9,12,19H,10-11,13-15H2,1-3H3,(H,25,31)(H,26,27).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide has a molecular weight of 451.53 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide is sourced from PubChem (CID 45180085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).