3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate

C30H39ClN4O3 — CID 21188779

IUPAC3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCOC(=O)CN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C30H39ClN4O3/c1-23-7-5-10-27-30(23)32-28(22-38-26-13-11-24(31)12-14-26)35(27)15-6-20-37-29(36)21-33-16-18-34(19-17-33)25-8-3-2-4-9-25/h5,7,10-14,25H,2-4,6,8-9,15-22H2,1H3
InChIKeyLJVWGGGYUSCPNF-UHFFFAOYSA-N
MW539.12 g/mol
LogP5.46
Rot. Bonds10

About 3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate

3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate (PubChem CID 21188779) has the molecular formula C30H39ClN4O3 and a molecular weight of 539.12 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate
PubChem CID21188779
Molecular FormulaC30H39ClN4O3
Molecular Weight539.12 g/mol
Exact Mass538.27
IUPAC Name3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCOC(=O)CN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C30H39ClN4O3/c1-23-7-5-10-27-30(23)32-28(22-38-26-13-11-24(31)12-14-26)35(27)15-6-20-37-29(36)21-33-16-18-34(19-17-33)25-8-3-2-4-9-25/h5,7,10-14,25H,2-4,6,8-9,15-22H2,1H3
InChIKeyLJVWGGGYUSCPNF-UHFFFAOYSA-N
XLogP5.46
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.12
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate with MolForge

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Related Compounds

tert-butyl 2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188548
2-[3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl-(3-piperidin-1-ylpropyl)amino]-1-phenylethanone
CID 21188501
2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-methyl-4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
CID 21188727
2-[(4-chlorophenoxy)methyl]-4-methyl-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;2,2,2-trifluoroacetate
CID 10625561
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-[3-(1-methylpiperidin-4-yl)propoxy]-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
CID 20669085
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188541
tert-butyl 3-[3-[2-[(4-aminophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188643
tert-butyl 4-[3-[4-tert-butyl-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188546
tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 70162310
2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-[3-(1-methylpiperidin-3-yl)propyl]benzimidazole
CID 20669096
2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid
CID 21188722

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate?
The IUPAC name of 3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate (CID 21188779) is 3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate.
What is the SMILES notation for 3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate?
The canonical SMILES for 3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCOC(=O)CN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate?
The InChIKey is LJVWGGGYUSCPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O3/c1-23-7-5-10-27-30(23)32-28(22-38-26-13-11-24(31)12-14-26)35(27)15-6-20-37-29(36)21-33-16-18-34(19-17-33)25-8-3-2-4-9-25/h5,7,10-14,25H,2-4,6,8-9,15-22H2,1H3.
What are the key properties of 3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate?
3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate has a molecular weight of 539.12 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazol-1-yl]propyl 2-(4-cyclohexylpiperazin-1-yl)acetate is sourced from PubChem (CID 21188779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).