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

C37H42N6O2 — CID 67591397

IUPACN-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCC(c1ccc(OC)cc1)C(N1CCC(Nc2nc3c(Cc4ccncc4)cccc3[nH]2)CC1)N(C)C(=O)c1ccccc1
InChIInChI=1S/C37H42N6O2/c1-4-32(27-13-15-31(45-3)16-14-27)35(42(2)36(44)28-9-6-5-7-10-28)43-23-19-30(20-24-43)39-37-40-33-12-8-11-29(34(33)41-37)25-26-17-21-38-22-18-26/h5-18,21-22,30,32,35H,4,19-20,23-25H2,1-3H3,(H2,39,40,41)
InChIKeyRDYFNMZURPFSDY-UHFFFAOYSA-N
MW602.78 g/mol
LogP6.73
Rot. Bonds11

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

N-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 67591397) has the molecular formula C37H42N6O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID67591397
Molecular FormulaC37H42N6O2
Molecular Weight602.78 g/mol
Exact Mass602.34
IUPAC NameN-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCCC(c1ccc(OC)cc1)C(N1CCC(Nc2nc3c(Cc4ccncc4)cccc3[nH]2)CC1)N(C)C(=O)c1ccccc1
InChIInChI=1S/C37H42N6O2/c1-4-32(27-13-15-31(45-3)16-14-27)35(42(2)36(44)28-9-6-5-7-10-28)43-23-19-30(20-24-43)39-37-40-33-12-8-11-29(34(33)41-37)25-26-17-21-38-22-18-26/h5-18,21-22,30,32,35H,4,19-20,23-25H2,1-3H3,(H2,39,40,41)
InChIKeyRDYFNMZURPFSDY-UHFFFAOYSA-N
XLogP6.73
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dichlorophenyl)-1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide
CID 67591036
N-[2-(3,4-dichlorophenyl)-1-[4-[(4-prop-2-enyl-1H-benzimidazol-2-yl)amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 67591286
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
4-chloro-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(furan-2-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 67638390
4-tert-butyl-N-[2-(3,4-dichlorophenyl)-1-[4-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 67590559
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-[[4-(2-ethoxyethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-pyridin-4-ylbutyl]-N-methylbenzamide
CID 67591173
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-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzamide
CID 54550389
methyl N-(4-ethyl-1H-benzimidazol-2-yl)carbamate
CID 69017528
N-cyclopentyl-2-(4-methoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-pyridin-4-ylacetamide
CID 3202593
2-[benzyl(methyl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 122174537

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 67591397) is N-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CCC(c1ccc(OC)cc1)C(N1CCC(Nc2nc3c(Cc4ccncc4)cccc3[nH]2)CC1)N(C)C(=O)c1ccccc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is RDYFNMZURPFSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O2/c1-4-32(27-13-15-31(45-3)16-14-27)35(42(2)36(44)28-9-6-5-7-10-28)43-23-19-30(20-24-43)39-37-40-33-12-8-11-29(34(33)41-37)25-26-17-21-38-22-18-26/h5-18,21-22,30,32,35H,4,19-20,23-25H2,1-3H3,(H2,39,40,41).
What are the key properties of N-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 602.78 g/mol, XLogP of 6.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-1-[4-[[4-(pyridin-4-ylmethyl)-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 67591397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).