1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide

C27H36ClN5O2 — CID 90374610

IUPAC1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide
SMILESCCN(CC)C(=O)C1CNCCN1c1ccc2c(c1)C(Nc1ccc(Cl)cc1)CC(C)N2C(C)=O
InChIInChI=1S/C27H36ClN5O2/c1-5-31(6-2)27(35)26-17-29-13-14-32(26)22-11-12-25-23(16-22)24(15-18(3)33(25)19(4)34)30-21-9-7-20(28)8-10-21/h7-12,16,18,24,26,29-30H,5-6,13-15,17H2,1-4H3
InChIKeyXBORAELHMQIBQP-UHFFFAOYSA-N
MW498.07 g/mol
LogP4.28
Rot. Bonds6

About 1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide

1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide (PubChem CID 90374610) has the molecular formula C27H36ClN5O2 and a molecular weight of 498.07 g/mol. Its IUPAC name is 1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide
PubChem CID90374610
Molecular FormulaC27H36ClN5O2
Molecular Weight498.07 g/mol
Exact Mass497.26
IUPAC Name1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide
SMILESCCN(CC)C(=O)C1CNCCN1c1ccc2c(c1)C(Nc1ccc(Cl)cc1)CC(C)N2C(C)=O
InChIInChI=1S/C27H36ClN5O2/c1-5-31(6-2)27(35)26-17-29-13-14-32(26)22-11-12-25-23(16-22)24(15-18(3)33(25)19(4)34)30-21-9-7-20(28)8-10-21/h7-12,16,18,24,26,29-30H,5-6,13-15,17H2,1-4H3
InChIKeyXBORAELHMQIBQP-UHFFFAOYSA-N
XLogP4.28
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 66625850
3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
CID 90373971
1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032196
1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719872
1-[(2S,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118870774
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 70976532
N-[3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135125424
(2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166739970
1-[6-fluoro-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 87080319
1-acetyl-4-(4-chloroanilino)-2-methyl-N-pyridin-3-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032145
1-[4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 22182587
1-[(2R,4S)-4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 10269267

Frequently Asked Questions

What is the IUPAC name of 1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide?
The IUPAC name of 1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide (CID 90374610) is 1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide.
What is the SMILES notation for 1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide?
The canonical SMILES for 1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide is CCN(CC)C(=O)C1CNCCN1c1ccc2c(c1)C(Nc1ccc(Cl)cc1)CC(C)N2C(C)=O.
What is the InChIKey of 1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide?
The InChIKey is XBORAELHMQIBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O2/c1-5-31(6-2)27(35)26-17-29-13-14-32(26)22-11-12-25-23(16-22)24(15-18(3)33(25)19(4)34)30-21-9-7-20(28)8-10-21/h7-12,16,18,24,26,29-30H,5-6,13-15,17H2,1-4H3.
What are the key properties of 1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide?
1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide has a molecular weight of 498.07 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N,N-diethylpiperazine-2-carboxamide is sourced from PubChem (CID 90374610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).