N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide

C27H34N4O2 — CID 22181294

IUPACN-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(N(C)C(=O)N4CCCCC4)ccc3n2CC2CC2)cc1
InChIInChI=1S/C27H34N4O2/c1-3-33-23-12-9-20(10-13-23)17-26-28-24-18-22(11-14-25(24)31(26)19-21-7-8-21)29(2)27(32)30-15-5-4-6-16-30/h9-14,18,21H,3-8,15-17,19H2,1-2H3
InChIKeyNZVPBUFTQQUWAK-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.48
Rot. Bonds7

About N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide

N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 22181294) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide
PubChem CID22181294
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(N(C)C(=O)N4CCCCC4)ccc3n2CC2CC2)cc1
InChIInChI=1S/C27H34N4O2/c1-3-33-23-12-9-20(10-13-23)17-26-28-24-18-22(11-14-25(24)31(26)19-21-7-8-21)29(2)27(32)30-15-5-4-6-16-30/h9-14,18,21H,3-8,15-17,19H2,1-2H3
InChIKeyNZVPBUFTQQUWAK-UHFFFAOYSA-N
XLogP5.48
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide (CID 22181294) is N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide is CCOc1ccc(Cc2nc3cc(N(C)C(=O)N4CCCCC4)ccc3n2CC2CC2)cc1.
What is the InChIKey of N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide?
The InChIKey is NZVPBUFTQQUWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-3-33-23-12-9-20(10-13-23)17-26-28-24-18-22(11-14-25(24)31(26)19-21-7-8-21)29(2)27(32)30-15-5-4-6-16-30/h9-14,18,21H,3-8,15-17,19H2,1-2H3.
What are the key properties of N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide?
N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 22181294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).