3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide

C32H26ClN3O — CID 66913609

IUPAC3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1cccc(Nc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C32H26ClN3O/c33-29-14-6-13-28-30(24(20-34-31(28)29)17-21-7-2-1-3-8-21)22-9-4-11-26(18-22)35-27-12-5-10-23(19-27)32(37)36-25-15-16-25/h1-14,18-20,25,35H,15-17H2,(H,36,37)
InChIKeyYAEUJBMWDLFCFQ-UHFFFAOYSA-N
MW504.03 g/mol
LogP7.78
Rot. Bonds7

About 3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide

3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide (PubChem CID 66913609) has the molecular formula C32H26ClN3O and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide
PubChem CID66913609
Molecular FormulaC32H26ClN3O
Molecular Weight504.03 g/mol
Exact Mass503.18
IUPAC Name3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1cccc(Nc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C32H26ClN3O/c33-29-14-6-13-28-30(24(20-34-31(28)29)17-21-7-2-1-3-8-21)22-9-4-11-26(18-22)35-27-12-5-10-23(19-27)32(37)36-25-15-16-25/h1-14,18-20,25,35H,15-17H2,(H,36,37)
InChIKeyYAEUJBMWDLFCFQ-UHFFFAOYSA-N
XLogP7.78
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone
CID 66913836
N-(1-benzylpiperidin-4-yl)-3-[(5-phenylpyrimidin-2-yl)amino]benzamide
CID 164590008
3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
CID 25100149
2-[3-[4-(cyclopropylcarbamoyl)-2-pyridinyl]phenyl]acetic acid
CID 155910539
N-[3-(cyclopropylcarbamoyl)phenyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9361287
N-cyclopropyl-3-[[2-[(2-phenylacetyl)amino]acetyl]amino]benzamide
CID 26110998
1-N-benzyl-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050687
6-[3-(cyclopropylcarbamoyl)phenyl]pyridine-3-carboxylic acid
CID 53224277
N-cyclopropyl-2-[3-(hydroxymethyl)phenyl]pyridine-4-carboxamide
CID 121497473
N-benzyl-3-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 117087146
N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783567
4-benzyl-N-cyclopropylbenzamide
CID 45086871

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide (CID 66913609) is 3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide is O=C(NC1CC1)c1cccc(Nc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide?
The InChIKey is YAEUJBMWDLFCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O/c33-29-14-6-13-28-30(24(20-34-31(28)29)17-21-7-2-1-3-8-21)22-9-4-11-26(18-22)35-27-12-5-10-23(19-27)32(37)36-25-15-16-25/h1-14,18-20,25,35H,15-17H2,(H,36,37).
What are the key properties of 3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide?
3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide has a molecular weight of 504.03 g/mol, XLogP of 7.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide is sourced from PubChem (CID 66913609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).