methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate

C38H49N5O3 — CID 59695112

IUPACmethyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C38H49N5O3/c1-27(2)17-23-42(24-18-28(3)4)36(44)31-13-16-34-35(25-31)43(33-19-21-41(22-20-33)26-29-9-7-6-8-10-29)38(40-34)39-32-14-11-30(12-15-32)37(45)46-5/h6-16,25,27-28,33H,17-24,26H2,1-5H3,(H,39,40)
InChIKeyMFVHSSWNBCMCIC-UHFFFAOYSA-N
MW623.84 g/mol
LogP7.94
Rot. Bonds13

About methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate

methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate (PubChem CID 59695112) has the molecular formula C38H49N5O3 and a molecular weight of 623.84 g/mol. Its IUPAC name is methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate
PubChem CID59695112
Molecular FormulaC38H49N5O3
Molecular Weight623.84 g/mol
Exact Mass623.38
IUPAC Namemethyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C38H49N5O3/c1-27(2)17-23-42(24-18-28(3)4)36(44)31-13-16-34-35(25-31)43(33-19-21-41(22-20-33)26-29-9-7-6-8-10-29)38(40-34)39-32-14-11-30(12-15-32)37(45)46-5/h6-16,25,27-28,33H,17-24,26H2,1-5H3,(H,39,40)
InChIKeyMFVHSSWNBCMCIC-UHFFFAOYSA-N
XLogP7.94
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate (CID 59695112) is methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate?
The InChIKey is MFVHSSWNBCMCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O3/c1-27(2)17-23-42(24-18-28(3)4)36(44)31-13-16-34-35(25-31)43(33-19-21-41(22-20-33)26-29-9-7-6-8-10-29)38(40-34)39-32-14-11-30(12-15-32)37(45)46-5/h6-16,25,27-28,33H,17-24,26H2,1-5H3,(H,39,40).
What are the key properties of methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate?
methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate has a molecular weight of 623.84 g/mol, XLogP of 7.94, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(1-benzylpiperidin-4-yl)-6-[bis(3-methylbutyl)carbamoyl]benzimidazol-2-yl]amino]benzoate is sourced from PubChem (CID 59695112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).