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

C37H40Cl2N6O — CID 67591242

IUPACN-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide
SMILESCCC(c1ccc(Cl)c(Cl)c1)C(N1CCC(Nc2nc3c(Cc4ccccn4)cccc3[nH]2)CC1)N(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C37H40Cl2N6O/c1-4-30(26-15-16-31(38)32(39)23-26)35(44(3)36(46)25-13-11-24(2)12-14-25)45-20-17-28(18-21-45)41-37-42-33-10-7-8-27(34(33)43-37)22-29-9-5-6-19-40-29/h5-16,19,23,28,30,35H,4,17-18,20-22H2,1-3H3,(H2,41,42,43)
InChIKeyXCVPBFBVFSZYCL-UHFFFAOYSA-N
MW655.67 g/mol
LogP8.33
Rot. Bonds10

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

N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide (PubChem CID 67591242) has the molecular formula C37H40Cl2N6O and a molecular weight of 655.67 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide
PubChem CID67591242
Molecular FormulaC37H40Cl2N6O
Molecular Weight655.67 g/mol
Exact Mass654.26
IUPAC NameN-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide
SMILESCCC(c1ccc(Cl)c(Cl)c1)C(N1CCC(Nc2nc3c(Cc4ccccn4)cccc3[nH]2)CC1)N(C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C37H40Cl2N6O/c1-4-30(26-15-16-31(38)32(39)23-26)35(44(3)36(46)25-13-11-24(2)12-14-25)45-20-17-28(18-21-45)41-37-42-33-10-7-8-27(34(33)43-37)22-29-9-5-6-19-40-29/h5-16,19,23,28,30,35H,4,17-18,20-22H2,1-3H3,(H2,41,42,43)
InChIKeyXCVPBFBVFSZYCL-UHFFFAOYSA-N
XLogP8.33
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.67
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide (CID 67591242) is N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide is CCC(c1ccc(Cl)c(Cl)c1)C(N1CCC(Nc2nc3c(Cc4ccccn4)cccc3[nH]2)CC1)N(C)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide?
The InChIKey is XCVPBFBVFSZYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2N6O/c1-4-30(26-15-16-31(38)32(39)23-26)35(44(3)36(46)25-13-11-24(2)12-14-25)45-20-17-28(18-21-45)41-37-42-33-10-7-8-27(34(33)43-37)22-29-9-5-6-19-40-29/h5-16,19,23,28,30,35H,4,17-18,20-22H2,1-3H3,(H2,41,42,43).
What are the key properties of N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide?
N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide has a molecular weight of 655.67 g/mol, XLogP of 8.33, 10 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)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 67591242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).