methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate

C26H31ClN4O3 — CID 67011940

IUPACmethyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(=O)NC1CCN(C(C)C)CC1)n2CCc1ccc(Cl)cc1
InChIInChI=1S/C26H31ClN4O3/c1-17(2)30-13-11-21(12-14-30)28-25(32)24-29-22-16-19(26(33)34-3)6-9-23(22)31(24)15-10-18-4-7-20(27)8-5-18/h4-9,16-17,21H,10-15H2,1-3H3,(H,28,32)
InChIKeyUJXNXKRDSRWTLS-UHFFFAOYSA-N
MW483.01 g/mol
LogP4.32
Rot. Bonds7

About methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate

methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate (PubChem CID 67011940) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate
PubChem CID67011940
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC Namemethyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(=O)NC1CCN(C(C)C)CC1)n2CCc1ccc(Cl)cc1
InChIInChI=1S/C26H31ClN4O3/c1-17(2)30-13-11-21(12-14-30)28-25(32)24-29-22-16-19(26(33)34-3)6-9-23(22)31(24)15-10-18-4-7-20(27)8-5-18/h4-9,16-17,21H,10-15H2,1-3H3,(H,28,32)
InChIKeyUJXNXKRDSRWTLS-UHFFFAOYSA-N
XLogP4.32
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate (CID 67011940) is methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(C(=O)NC1CCN(C(C)C)CC1)n2CCc1ccc(Cl)cc1.
What is the InChIKey of methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate?
The InChIKey is UJXNXKRDSRWTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O3/c1-17(2)30-13-11-21(12-14-30)28-25(32)24-29-22-16-19(26(33)34-3)6-9-23(22)31(24)15-10-18-4-7-20(27)8-5-18/h4-9,16-17,21H,10-15H2,1-3H3,(H,28,32).
What are the key properties of methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate?
methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate has a molecular weight of 483.01 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-chlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 67011940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).