N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide

C39H45ClN6O4 — CID 67589916

IUPACN-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
SMILESCCC(c1cccc(Cl)c1)C(N1CCC(Nc2nc3c(Cc4ccccn4)cccc3[nH]2)CC1)N(C)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C39H45ClN6O4/c1-6-31(25-11-9-13-28(40)21-25)37(45(2)38(47)27-23-33(48-3)36(50-5)34(24-27)49-4)46-19-16-29(17-20-46)42-39-43-32-15-10-12-26(35(32)44-39)22-30-14-7-8-18-41-30/h7-15,18,21,23-24,29,31,37H,6,16-17,19-20,22H2,1-5H3,(H2,42,43,44)
InChIKeyQAQMHGBRVAJBFM-UHFFFAOYSA-N
MW697.28 g/mol
LogP7.40
Rot. Bonds13

About N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide

N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 67589916) has the molecular formula C39H45ClN6O4 and a molecular weight of 697.28 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
PubChem CID67589916
Molecular FormulaC39H45ClN6O4
Molecular Weight697.28 g/mol
Exact Mass696.32
IUPAC NameN-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
SMILESCCC(c1cccc(Cl)c1)C(N1CCC(Nc2nc3c(Cc4ccccn4)cccc3[nH]2)CC1)N(C)C(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C39H45ClN6O4/c1-6-31(25-11-9-13-28(40)21-25)37(45(2)38(47)27-23-33(48-3)36(50-5)34(24-27)49-4)46-19-16-29(17-20-46)42-39-43-32-15-10-12-26(35(32)44-39)22-30-14-7-8-18-41-30/h7-15,18,21,23-24,29,31,37H,6,16-17,19-20,22H2,1-5H3,(H2,42,43,44)
InChIKeyQAQMHGBRVAJBFM-UHFFFAOYSA-N
XLogP7.40
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.28
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?
The IUPAC name of N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 67589916) is N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is CCC(c1cccc(Cl)c1)C(N1CCC(Nc2nc3c(Cc4ccccn4)cccc3[nH]2)CC1)N(C)C(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?
The InChIKey is QAQMHGBRVAJBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClN6O4/c1-6-31(25-11-9-13-28(40)21-25)37(45(2)38(47)27-23-33(48-3)36(50-5)34(24-27)49-4)46-19-16-29(17-20-46)42-39-43-32-15-10-12-26(35(32)44-39)22-30-14-7-8-18-41-30/h7-15,18,21,23-24,29,31,37H,6,16-17,19-20,22H2,1-5H3,(H2,42,43,44).
What are the key properties of N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide?
N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 697.28 g/mol, XLogP of 7.40, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-1-[4-[[4-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 67589916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).