N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide

C27H34N2O2 — CID 142925173

IUPACN-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide
SMILESCCc1cc(NC(=O)c2ccc(C)cc2C)ccc1C(=O)N1CCCC2CCCCC21
InChIInChI=1S/C27H34N2O2/c1-4-20-17-22(28-26(30)23-13-11-18(2)16-19(23)3)12-14-24(20)27(31)29-15-7-9-21-8-5-6-10-25(21)29/h11-14,16-17,21,25H,4-10,15H2,1-3H3,(H,28,30)
InChIKeyQACRBSJDTLXCEK-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.91
Rot. Bonds4

About N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide

N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide (PubChem CID 142925173) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide
PubChem CID142925173
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC NameN-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide
SMILESCCc1cc(NC(=O)c2ccc(C)cc2C)ccc1C(=O)N1CCCC2CCCCC21
InChIInChI=1S/C27H34N2O2/c1-4-20-17-22(28-26(30)23-13-11-18(2)16-19(23)3)12-14-24(20)27(31)29-15-7-9-21-8-5-6-10-25(21)29/h11-14,16-17,21,25H,4-10,15H2,1-3H3,(H,28,30)
InChIKeyQACRBSJDTLXCEK-UHFFFAOYSA-N
XLogP5.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide with MolForge

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Related Compounds

(2,4-dimethylphenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60979607
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-hydroxy-4-methylphenyl)methanone
CID 65320490
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide
CID 142924943
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone
CID 81109880
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone
CID 82753533
N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
CID 142925292
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide
CID 58707971
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58708237
1-[3-[(2,4-dimethylbenzoyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243505
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide
CID 58707958
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea
CID 142924949

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide?
The IUPAC name of N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide (CID 142925173) is N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide is CCc1cc(NC(=O)c2ccc(C)cc2C)ccc1C(=O)N1CCCC2CCCCC21.
What is the InChIKey of N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide?
The InChIKey is QACRBSJDTLXCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-4-20-17-22(28-26(30)23-13-11-18(2)16-19(23)3)12-14-24(20)27(31)29-15-7-9-21-8-5-6-10-25(21)29/h11-14,16-17,21,25H,4-10,15H2,1-3H3,(H,28,30).
What are the key properties of N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide?
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide has a molecular weight of 418.58 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 142925173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).