(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide

C23H24ClN3O2 — CID 66556004

IUPAC(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C23H24ClN3O2/c1-29-19-8-4-17(5-9-19)6-11-23(28)27-14-3-2-13-25-21-12-15-26-22-16-18(24)7-10-20(21)22/h4-12,15-16H,2-3,13-14H2,1H3,(H,25,26)(H,27,28)/b11-6+
InChIKeyHSJPBAGTYTVMAW-IZZDOVSWSA-N
MW409.92 g/mol
LogP4.92
Rot. Bonds9

About (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 66556004) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID66556004
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C23H24ClN3O2/c1-29-19-8-4-17(5-9-19)6-11-23(28)27-14-3-2-13-25-21-12-15-26-22-16-18(24)7-10-20(21)22/h4-12,15-16H,2-3,13-14H2,1H3,(H,25,26)(H,27,28)/b11-6+
InChIKeyHSJPBAGTYTVMAW-IZZDOVSWSA-N
XLogP4.92
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 71520943
(E)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-phenylprop-2-enamide
CID 71520744
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
CID 44544468
N-[6-[(7-chloroquinolin-4-yl)amino]hexyl]hexanamide
CID 42705893
(Z)-N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-methylamino]propyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 66988429
tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate
CID 162655760
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
2-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]-4-methoxyphenol
CID 46222242
tert-butyl N-[3-[3-[(7-chloroquinolin-4-yl)amino]propyl-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 118890347
4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide
CID 42743599
N,N'-bis(7-methoxyquinolin-4-yl)ethane-1,2-diamine
CID 118717457
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 66556004) is (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCCNc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is HSJPBAGTYTVMAW-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-29-19-8-4-17(5-9-19)6-11-23(28)27-14-3-2-13-25-21-12-15-26-22-16-18(24)7-10-20(21)22/h4-12,15-16H,2-3,13-14H2,1H3,(H,25,26)(H,27,28)/b11-6+.
What are the key properties of (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 409.92 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 66556004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).