4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide

C21H32N2O3 — CID 25163607

IUPAC4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)N(C)CC(=O)Nc2cccc(OC)c2)CC1
InChIInChI=1S/C21H32N2O3/c1-4-5-7-16-10-12-17(13-11-16)21(25)23(2)15-20(24)22-18-8-6-9-19(14-18)26-3/h6,8-9,14,16-17H,4-5,7,10-13,15H2,1-3H3,(H,22,24)
InChIKeyXOKOWBREQOJTPX-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.09
Rot. Bonds8

About 4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide

4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 25163607) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide
PubChem CID25163607
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)N(C)CC(=O)Nc2cccc(OC)c2)CC1
InChIInChI=1S/C21H32N2O3/c1-4-5-7-16-10-12-17(13-11-16)21(25)23(2)15-20(24)22-18-8-6-9-19(14-18)26-3/h6,8-9,14,16-17H,4-5,7,10-13,15H2,1-3H3,(H,22,24)
InChIKeyXOKOWBREQOJTPX-UHFFFAOYSA-N
XLogP4.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide (CID 25163607) is 4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)N(C)CC(=O)Nc2cccc(OC)c2)CC1.
What is the InChIKey of 4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is XOKOWBREQOJTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-4-5-7-16-10-12-17(13-11-16)21(25)23(2)15-20(24)22-18-8-6-9-19(14-18)26-3/h6,8-9,14,16-17H,4-5,7,10-13,15H2,1-3H3,(H,22,24).
What are the key properties of 4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide?
4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 360.50 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 25163607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).