1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide

C23H27ClN2O4 — CID 78884620

IUPAC1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCCc3c(C(N)=O)cccc32)cc1OCC
InChIInChI=1S/C23H27ClN2O4/c1-3-5-12-30-21-18(24)13-15(14-20(21)29-4-2)23(28)26-11-7-9-16-17(22(25)27)8-6-10-19(16)26/h6,8,10,13-14H,3-5,7,9,11-12H2,1-2H3,(H2,25,27)
InChIKeyMQZVMELNCNMWGL-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.61
Rot. Bonds8

About 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide

1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide (PubChem CID 78884620) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide.

Molecular Properties

Compound Name1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
PubChem CID78884620
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCCc3c(C(N)=O)cccc32)cc1OCC
InChIInChI=1S/C23H27ClN2O4/c1-3-5-12-30-21-18(24)13-15(14-20(21)29-4-2)23(28)26-11-7-9-16-17(22(25)27)8-6-10-19(16)26/h6,8,10,13-14H,3-5,7,9,11-12H2,1-2H3,(H2,25,27)
InChIKeyMQZVMELNCNMWGL-UHFFFAOYSA-N
XLogP4.61
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 9154837
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487
[4-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33141139
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
4-butoxy-3-chloro-5-ethoxy-N'-phenylbenzohydrazide
CID 78774711
1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251784
(4-butoxy-3-chloro-5-ethoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119578140
1-(2,4-dimethylbenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide
CID 86982066

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide?
The IUPAC name of 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide (CID 78884620) is 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide.
What is the SMILES notation for 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide?
The canonical SMILES for 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide is CCCCOc1c(Cl)cc(C(=O)N2CCCc3c(C(N)=O)cccc32)cc1OCC.
What is the InChIKey of 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide?
The InChIKey is MQZVMELNCNMWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-3-5-12-30-21-18(24)13-15(14-20(21)29-4-2)23(28)26-11-7-9-16-17(22(25)27)8-6-10-19(16)26/h6,8,10,13-14H,3-5,7,9,11-12H2,1-2H3,(H2,25,27).
What are the key properties of 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide?
1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide has a molecular weight of 430.93 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-3,4-dihydro-2H-quinoline-5-carboxamide is sourced from PubChem (CID 78884620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).