4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide

C21H28N2O2 — CID 137259171

IUPAC4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)/N=C2\C=CC3C(C)=CC(=O)NC3=C2)CC1
InChIInChI=1S/C21H28N2O2/c1-3-4-5-15-6-8-16(9-7-15)21(25)22-17-10-11-18-14(2)12-20(24)23-19(18)13-17/h10-13,15-16,18H,3-9H2,1-2H3,(H,23,24)/b22-17+
InChIKeyWKJQBODJSJZEOM-OQKWZONESA-N
MW340.47 g/mol
LogP4.10
Rot. Bonds4

About 4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide

4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide (PubChem CID 137259171) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide
PubChem CID137259171
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)/N=C2\C=CC3C(C)=CC(=O)NC3=C2)CC1
InChIInChI=1S/C21H28N2O2/c1-3-4-5-15-6-8-16(9-7-15)21(25)22-17-10-11-18-14(2)12-20(24)23-19(18)13-17/h10-13,15-16,18H,3-9H2,1-2H3,(H,23,24)/b22-17+
InChIKeyWKJQBODJSJZEOM-OQKWZONESA-N
XLogP4.10
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide (CID 137259171) is 4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)/N=C2\C=CC3C(C)=CC(=O)NC3=C2)CC1.
What is the InChIKey of 4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide?
The InChIKey is WKJQBODJSJZEOM-OQKWZONESA-N. The full InChI is InChI=1S/C21H28N2O2/c1-3-4-5-15-6-8-16(9-7-15)21(25)22-17-10-11-18-14(2)12-20(24)23-19(18)13-17/h10-13,15-16,18H,3-9H2,1-2H3,(H,23,24)/b22-17+.
What are the key properties of 4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide?
4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)cyclohexane-1-carboxamide is sourced from PubChem (CID 137259171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).