N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide

C22H27N3O3 — CID 109166621

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCC3=CCCCC3)ccn2)cc1OC
InChIInChI=1S/C22H27N3O3/c1-27-19-9-8-18(15-20(19)28-2)25-21-14-17(11-13-23-21)22(26)24-12-10-16-6-4-3-5-7-16/h6,8-9,11,13-15H,3-5,7,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNJWCUUXSOLYSJD-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.46
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide (PubChem CID 109166621) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide
PubChem CID109166621
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCC3=CCCCC3)ccn2)cc1OC
InChIInChI=1S/C22H27N3O3/c1-27-19-9-8-18(15-20(19)28-2)25-21-14-17(11-13-23-21)22(26)24-12-10-16-6-4-3-5-7-16/h6,8-9,11,13-15H,3-5,7,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNJWCUUXSOLYSJD-UHFFFAOYSA-N
XLogP4.46
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyridine-4-carboxamide
CID 109166615
methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109166628
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109342710
2-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 109166672
N-[2-(cyclohexen-1-yl)ethyl]-2-(propylamino)pyridine-4-carboxamide
CID 109165089
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methoxypropyl)pyridine-4-carboxamide
CID 109166642
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyridine-4-carboxamide
CID 109173792
N-[2-(cyclohexen-1-yl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 18108470
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 7585267
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)propanediamide
CID 108942996
2-[2-(cyclohexen-1-yl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 109166660
N-[2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]ethyl]-3,4-dimethoxybenzamide
CID 113053058

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide (CID 109166621) is N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide is COc1ccc(Nc2cc(C(=O)NCCC3=CCCCC3)ccn2)cc1OC.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide?
The InChIKey is NJWCUUXSOLYSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-27-19-9-8-18(15-20(19)28-2)25-21-14-17(11-13-23-21)22(26)24-12-10-16-6-4-3-5-7-16/h6,8-9,11,13-15H,3-5,7,10,12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dimethoxyanilino)pyridine-4-carboxamide is sourced from PubChem (CID 109166621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).