N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide

C23H27ClN2O2 — CID 67498795

IUPACN-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide
SMILESCOC1(c2ncccc2Cl)CC=C(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H27ClN2O2/c1-22(2,3)17-7-9-18(10-8-17)26-21(27)16-11-13-23(28-4,14-12-16)20-19(24)6-5-15-25-20/h5-11,15H,12-14H2,1-4H3,(H,26,27)
InChIKeyOAEHPCJAZQRSEC-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.62
Rot. Bonds4

About N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide

N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide (PubChem CID 67498795) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide
PubChem CID67498795
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC NameN-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide
SMILESCOC1(c2ncccc2Cl)CC=C(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C23H27ClN2O2/c1-22(2,3)17-7-9-18(10-8-17)26-21(27)16-11-13-23(28-4,14-12-16)20-19(24)6-5-15-25-20/h5-11,15H,12-14H2,1-4H3,(H,26,27)
InChIKeyOAEHPCJAZQRSEC-UHFFFAOYSA-N
XLogP5.62
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11474160
4-fluoro-4-(3-methyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
CID 42600843
4-(3-chloro-2-pyridinyl)-4-fluoro-6-methyl-N-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
CID 42597431
3-chloro-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 118113315
N-(3-chloro-4-methylphenyl)-1-(3-chloro-2-pyridinyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11439853
1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11280957
4-(3-chloro-2-pyridinyl)-N-[4-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]phenyl]benzamide
CID 59673533
N-(4-tert-butylphenyl)-2-(2-chloroanilino)pyrimidine-4-carboxamide
CID 109316409
(3S,4S)-N-(4-tert-butylphenyl)-1-(3-chloro-2-pyridinyl)-3-hydroxypiperidine-4-carboxamide
CID 69222113
5-(tert-butylamino)-N-(4-tert-butylphenyl)pyridine-2-carboxamide
CID 109195203
4-(3-chloro-2-pyridinyl)-N-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]benzamide
CID 59673528
4-tert-butyl-N-[4-[[2-(2-chlorophenoxy)acetyl]amino]phenyl]benzamide
CID 1221634

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide (CID 67498795) is N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide is COC1(c2ncccc2Cl)CC=C(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide?
The InChIKey is OAEHPCJAZQRSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-22(2,3)17-7-9-18(10-8-17)26-21(27)16-11-13-23(28-4,14-12-16)20-19(24)6-5-15-25-20/h5-11,15H,12-14H2,1-4H3,(H,26,27).
What are the key properties of N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide?
N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide has a molecular weight of 398.93 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(3-chloro-2-pyridinyl)-4-methoxycyclohexene-1-carboxamide is sourced from PubChem (CID 67498795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).