(E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide

C25H27ClN4O — CID 15987648

IUPAC(E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3n2)CC1
InChIInChI=1S/C25H27ClN4O/c1-3-29-11-13-30(14-12-29)24-15-18(2)22-17-21(8-9-23(22)28-24)27-25(31)10-7-19-5-4-6-20(26)16-19/h4-10,15-17H,3,11-14H2,1-2H3,(H,27,31)/b10-7+
InChIKeyMJIPCUCCHJCHRN-JXMROGBWSA-N
MW434.97 g/mol
LogP4.99
Rot. Bonds5

About (E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide

(E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide (PubChem CID 15987648) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide
PubChem CID15987648
Molecular FormulaC25H27ClN4O
Molecular Weight434.97 g/mol
Exact Mass434.19
IUPAC Name(E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide
SMILESCCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3n2)CC1
InChIInChI=1S/C25H27ClN4O/c1-3-29-11-13-30(14-12-29)24-15-18(2)22-17-21(8-9-23(22)28-24)27-25(31)10-7-19-5-4-6-20(26)16-19/h4-10,15-17H,3,11-14H2,1-2H3,(H,27,31)/b10-7+
InChIKeyMJIPCUCCHJCHRN-JXMROGBWSA-N
XLogP4.99
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

AV-412 free base
CID 9806229
4-Butyl-N-[2-(4-ethyl-piperazin-1-yl)-4-methyl-quinolin-6-yl]-benzamide
CID 3410248
5-(4-((3-Chlorobenzyl)amino)-2-(4-(2-(dimethylamino)ethyl)piperazin-1-yl)quinazolin-6-yl)-1-methylpyridin-2(1H)-one
CID 129182189
Diarylurea 3
CID 2824466
3-chloro-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 15987637
4-methyl-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]cyclohexanecarboxamide
CID 15999877
4-methyl-N-[4-methyl-2-(piperidin-1-yl)quinolin-6-yl]cyclohexane-1-carboxamide
CID 16002169
N-(4-methyl-2-{[3-(trifluoromethyl)phenyl]amino}quinolin-6-yl)-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 16021395
N-{2-[(3-Chlorophenyl)amino]-4-methylquinolin-6-YL}pyridine-3-carboxamide
CID 16021397
1-(2-Chlorophenyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 16023499
N-[4-[(3-chloro-4-fluorophenyl)methyl]quinazolin-6-yl]prop-2-enamide
CID 44564477
2-chloro-N-(6-methylpyridin-2-yl)quinoline-4-carboxamide
CID 949092

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide (CID 15987648) is (E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide is CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3n2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide?
The InChIKey is MJIPCUCCHJCHRN-JXMROGBWSA-N. The full InChI is InChI=1S/C25H27ClN4O/c1-3-29-11-13-30(14-12-29)24-15-18(2)22-17-21(8-9-23(22)28-24)27-25(31)10-7-19-5-4-6-20(26)16-19/h4-10,15-17H,3,11-14H2,1-2H3,(H,27,31)/b10-7+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide has a molecular weight of 434.97 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 15987648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).