2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone

C34H41ClN4O2 — CID 21188501

IUPAC2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCN(CCCN1CCCCC1)CC(=O)c1ccccc1
InChIInChI=1S/C34H41ClN4O2/c1-27-11-8-14-31-34(27)36-33(26-41-30-17-15-29(35)16-18-30)39(31)24-10-23-38(22-9-21-37-19-6-3-7-20-37)25-32(40)28-12-4-2-5-13-28/h2,4-5,8,11-18H,3,6-7,9-10,19-26H2,1H3
InChIKeyVSCLIIFHUMYCAC-UHFFFAOYSA-N
MW573.18 g/mol
LogP7.03
Rot. Bonds14

About 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone

2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone (PubChem CID 21188501) has the molecular formula C34H41ClN4O2 and a molecular weight of 573.18 g/mol. Its IUPAC name is 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone.

Molecular Properties

Compound Name2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone
PubChem CID21188501
Molecular FormulaC34H41ClN4O2
Molecular Weight573.18 g/mol
Exact Mass572.29
IUPAC Name2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCN(CCCN1CCCCC1)CC(=O)c1ccccc1
InChIInChI=1S/C34H41ClN4O2/c1-27-11-8-14-31-34(27)36-33(26-41-30-17-15-29(35)16-18-30)39(31)24-10-23-38(22-9-21-37-19-6-3-7-20-37)25-32(40)28-12-4-2-5-13-28/h2,4-5,8,11-18H,3,6-7,9-10,19-26H2,1H3
InChIKeyVSCLIIFHUMYCAC-UHFFFAOYSA-N
XLogP7.03
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.18
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone with MolForge

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole
CID 21188630
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
CID 21188727
3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate
CID 21188779
tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188548
2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
CID 10625561
2-[2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ylpropoxy)benzimidazol-1-yl]-2-phenylethanol
CID 44532674
4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid
CID 21188810
2-benzyl-4-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]-N-methylbutan-1-amine;dihydrochloride
CID 21188739
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188546
2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18885688

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone?
The IUPAC name of 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone (CID 21188501) is 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone.
What is the SMILES notation for 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone?
The canonical SMILES for 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCN(CCCN1CCCCC1)CC(=O)c1ccccc1.
What is the InChIKey of 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone?
The InChIKey is VSCLIIFHUMYCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O2/c1-27-11-8-14-31-34(27)36-33(26-41-30-17-15-29(35)16-18-30)39(31)24-10-23-38(22-9-21-37-19-6-3-7-20-37)25-32(40)28-12-4-2-5-13-28/h2,4-5,8,11-18H,3,6-7,9-10,19-26H2,1H3.
What are the key properties of 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone?
2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone has a molecular weight of 573.18 g/mol, XLogP of 7.03, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone is sourced from PubChem (CID 21188501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).