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

C37H40N6O3 — CID 70110785

IUPACN-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC(Nc2nc3ccccc3n2Cc2ccccn2)CC1)c1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C37H40N6O3/c1-41(36(44)27-9-3-2-4-10-27)24-29(28-14-15-34-35(23-28)46-26-45-34)16-20-42-21-17-30(18-22-42)39-37-40-32-12-5-6-13-33(32)43(37)25-31-11-7-8-19-38-31/h2-15,19,23,29-30H,16-18,20-22,24-26H2,1H3,(H,39,40)
InChIKeyBUOVCLSKFGEXMI-UHFFFAOYSA-N
MW616.77 g/mol
LogP6.03
Rot. Bonds11

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

N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 70110785) has the molecular formula C37H40N6O3 and a molecular weight of 616.77 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID70110785
Molecular FormulaC37H40N6O3
Molecular Weight616.77 g/mol
Exact Mass616.32
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCC(Nc2nc3ccccc3n2Cc2ccccn2)CC1)c1ccc2c(c1)OCO2)C(=O)c1ccccc1
InChIInChI=1S/C37H40N6O3/c1-41(36(44)27-9-3-2-4-10-27)24-29(28-14-15-34-35(23-28)46-26-45-34)16-20-42-21-17-30(18-22-42)39-37-40-32-12-5-6-13-33(32)43(37)25-31-11-7-8-19-38-31/h2-15,19,23,29-30H,16-18,20-22,24-26H2,1H3,(H,39,40)
InChIKeyBUOVCLSKFGEXMI-UHFFFAOYSA-N
XLogP6.03
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3-chlorophenyl)-4-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 54523197
3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide
CID 54014353
N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 70109748
N-[2-(3,4-dimethoxyphenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 54549510
N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 54305793
3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]benzamide
CID 54199111
N-[2-(2-benzyl-1,3-dioxol-4-yl)-4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 70109569
3-[2-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]chromen-2-one;dihydrochloride
CID 87206262
N-[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzamide
CID 54550389
3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide
CID 21223756
[1-methoxy-1-oxo-3-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]propan-2-yl]carbamic acid
CID 22343520
N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
CID 54403549

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 70110785) is N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CN(CC(CCN1CCC(Nc2nc3ccccc3n2Cc2ccccn2)CC1)c1ccc2c(c1)OCO2)C(=O)c1ccccc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is BUOVCLSKFGEXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O3/c1-41(36(44)27-9-3-2-4-10-27)24-29(28-14-15-34-35(23-28)46-26-45-34)16-20-42-21-17-30(18-22-42)39-37-40-32-12-5-6-13-33(32)43(37)25-31-11-7-8-19-38-31/h2-15,19,23,29-30H,16-18,20-22,24-26H2,1H3,(H,39,40).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 616.77 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 70110785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).