(E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide

C24H26ClN3O2 — CID 71520943

IUPAC(E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C24H26ClN3O2/c1-30-20-9-5-18(6-10-20)7-12-24(29)28-15-4-2-3-14-26-22-13-16-27-23-17-19(25)8-11-21(22)23/h5-13,16-17H,2-4,14-15H2,1H3,(H,26,27)(H,28,29)/b12-7+
InChIKeyAHHNJTADNKMZIX-KPKJPENVSA-N
MW423.94 g/mol
LogP5.31
Rot. Bonds10

About (E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 71520943) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is (E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID71520943
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name(E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C24H26ClN3O2/c1-30-20-9-5-18(6-10-20)7-12-24(29)28-15-4-2-3-14-26-22-13-16-27-23-17-19(25)8-11-21(22)23/h5-13,16-17H,2-4,14-15H2,1H3,(H,26,27)(H,28,29)/b12-7+
InChIKeyAHHNJTADNKMZIX-KPKJPENVSA-N
XLogP5.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.31
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-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 66556004
(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
5-[(7-methoxyquinolin-4-yl)amino]pentan-1-ol
CID 21424700
6-[(7-methoxyquinolin-4-yl)amino]hexan-1-ol
CID 21424689
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
tert-butyl N-[1-[(E)-4-[4-[(7-chloroquinolin-4-yl)amino]butylamino]-4-oxobut-2-enoyl]piperidin-4-yl]carbamate
CID 162655760
7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine
CID 148561208
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
6-[(7-chloroquinolin-4-yl)amino]hexan-1-ol;hydrochloride
CID 21424794

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 71520943) is (E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCCCNc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of (E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is AHHNJTADNKMZIX-KPKJPENVSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-30-20-9-5-18(6-10-20)7-12-24(29)28-15-4-2-3-14-26-22-13-16-27-23-17-19(25)8-11-21(22)23/h5-13,16-17H,2-4,14-15H2,1H3,(H,26,27)(H,28,29)/b12-7+.
What are the key properties of (E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 423.94 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 71520943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).