N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

C36H38Cl2N6O — CID 67588894

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC(Nc2nc3c(Cc4ccncc4)cccc3[nH]2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C36H38Cl2N6O/c1-43(35(45)26-6-3-2-4-7-26)24-29(27-10-11-31(37)32(38)23-27)14-19-44-20-15-30(16-21-44)40-36-41-33-9-5-8-28(34(33)42-36)22-25-12-17-39-18-13-25/h2-13,17-18,23,29-30H,14-16,19-22,24H2,1H3,(H2,40,41,42)
InChIKeyCAKJLZRJVNVGNE-UHFFFAOYSA-N
MW641.65 g/mol
LogP7.68
Rot. Bonds11

About N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 67588894) has the molecular formula C36H38Cl2N6O and a molecular weight of 641.65 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID67588894
Molecular FormulaC36H38Cl2N6O
Molecular Weight641.65 g/mol
Exact Mass640.25
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC(Nc2nc3c(Cc4ccncc4)cccc3[nH]2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C36H38Cl2N6O/c1-43(35(45)26-6-3-2-4-7-26)24-29(27-10-11-31(37)32(38)23-27)14-19-44-20-15-30(16-21-44)40-36-41-33-9-5-8-28(34(33)42-36)22-25-12-17-39-18-13-25/h2-13,17-18,23,29-30H,14-16,19-22,24H2,1H3,(H2,40,41,42)
InChIKeyCAKJLZRJVNVGNE-UHFFFAOYSA-N
XLogP7.68
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.65
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-3-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 67591274
N-[4-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide
CID 67591173
N-[2-(4-methoxyphenyl)-4-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 67589534
N-[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzamide
CID 54550389
N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
N-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 67591397
N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride
CID 22137496
N-[4-[4-[benzoyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113639
N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-pyridin-2-ylpiperidin-1-yl)butyl]-N-methylbenzamide;hydrochloride
CID 67713411
N-[4-[4-[cyclopropanecarbonyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 24738074
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 86589869
(2S)-1-[1-[(3S)-4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 58970633

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 67588894) is N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CN(CC(CCN1CCC(Nc2nc3c(Cc4ccncc4)cccc3[nH]2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is CAKJLZRJVNVGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N6O/c1-43(35(45)26-6-3-2-4-7-26)24-29(27-10-11-31(37)32(38)23-27)14-19-44-20-15-30(16-21-44)40-36-41-33-9-5-8-28(34(33)42-36)22-25-12-17-39-18-13-25/h2-13,17-18,23,29-30H,14-16,19-22,24H2,1H3,(H2,40,41,42).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 641.65 g/mol, XLogP of 7.68, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 67588894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).