2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide

C22H31ClN4O2 — CID 75451097

IUPAC2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)CN(CCC)C(=O)C1CCCCC1c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H31ClN4O2/c1-3-11-24-20(28)14-27(12-4-2)22(29)17-8-6-5-7-16(17)21-25-18-10-9-15(23)13-19(18)26-21/h9-10,13,16-17H,3-8,11-12,14H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyDGPCHDXMLSKYSD-UHFFFAOYSA-N
MW418.97 g/mol
LogP4.25
Rot. Bonds8

About 2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide

2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide (PubChem CID 75451097) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide
PubChem CID75451097
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)CN(CCC)C(=O)C1CCCCC1c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H31ClN4O2/c1-3-11-24-20(28)14-27(12-4-2)22(29)17-8-6-5-7-16(17)21-25-18-10-9-15(23)13-19(18)26-21/h9-10,13,16-17H,3-8,11-12,14H2,1-2H3,(H,24,28)(H,25,26)
InChIKeyDGPCHDXMLSKYSD-UHFFFAOYSA-N
XLogP4.25
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide?
The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide (CID 75451097) is 2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide.
What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide?
The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide is CCCNC(=O)CN(CCC)C(=O)C1CCCCC1c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide?
The InChIKey is DGPCHDXMLSKYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-3-11-24-20(28)14-27(12-4-2)22(29)17-8-6-5-7-16(17)21-25-18-10-9-15(23)13-19(18)26-21/h9-10,13,16-17H,3-8,11-12,14H2,1-2H3,(H,24,28)(H,25,26).
What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide?
2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide has a molecular weight of 418.97 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide is sourced from PubChem (CID 75451097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).