N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide

C34H28N4O3 — CID 175117010

IUPACN-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide
SMILESC=C(C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)cc3)c(C#N)cnc2cc1OCC)c1ccccc1
InChIInChI=1S/C34H28N4O3/c1-3-40-32-19-30-29(18-31(32)38-34(39)23(2)25-12-8-5-9-13-25)33(26(20-35)21-36-30)37-27-14-16-28(17-15-27)41-22-24-10-6-4-7-11-24/h4-19,21H,2-3,22H2,1H3,(H,36,37)(H,38,39)
InChIKeyOALQCBCAIYXRPA-UHFFFAOYSA-N
MW540.62 g/mol
LogP7.48
Rot. Bonds10

About N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide

N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide (PubChem CID 175117010) has the molecular formula C34H28N4O3 and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide
PubChem CID175117010
Molecular FormulaC34H28N4O3
Molecular Weight540.62 g/mol
Exact Mass540.22
IUPAC NameN-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide
SMILESC=C(C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)cc3)c(C#N)cnc2cc1OCC)c1ccccc1
InChIInChI=1S/C34H28N4O3/c1-3-40-32-19-30-29(18-31(32)38-34(39)23(2)25-12-8-5-9-13-25)33(26(20-35)21-36-30)37-27-14-16-28(17-15-27)41-22-24-10-6-4-7-11-24/h4-19,21H,2-3,22H2,1H3,(H,36,37)(H,38,39)
InChIKeyOALQCBCAIYXRPA-UHFFFAOYSA-N
XLogP7.48
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide
CID 85471289
N-[3-cyano-7-ethoxy-4-[4-[(3-methyl-2-pyridinyl)methoxy]anilino]quinolin-6-yl]-4-(dimethylamino)butanamide
CID 145220782
4-[3-chloro-4-[(4-phenylmethoxyphenyl)methoxy]anilino]-7-ethoxy-6-nitroquinoline-3-carbonitrile;hydrochloride
CID 11786868
N-[4-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-2-fluoroprop-2-enamide
CID 85471261
N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
CID 72963993
6-amino-4-(4-phenylmethoxyanilino)-7-pyridin-4-yloxyquinoline-3-carbonitrile
CID 89496193
4-(4-ethoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055598
(2E,6Z)-N-[3-cyano-7-ethoxy-4-(4-phenoxyanilino)quinolin-6-yl]-3-[(dimethylamino)methyl]-5,8-dioxo-1,4-dioxocine-2-carboxamide;hydrate
CID 154632231
N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 85426472
4-anilino-6-ethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055711
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(dimethylamino)but-2-enamide
CID 141032657
4-(4-ethoxyanilino)quinoline-3-carbonitrile
CID 50768656

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide?
The IUPAC name of N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide (CID 175117010) is N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide.
What is the SMILES notation for N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide?
The canonical SMILES for N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide is C=C(C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)cc3)c(C#N)cnc2cc1OCC)c1ccccc1.
What is the InChIKey of N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide?
The InChIKey is OALQCBCAIYXRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O3/c1-3-40-32-19-30-29(18-31(32)38-34(39)23(2)25-12-8-5-9-13-25)33(26(20-35)21-36-30)37-27-14-16-28(17-15-27)41-22-24-10-6-4-7-11-24/h4-19,21H,2-3,22H2,1H3,(H,36,37)(H,38,39).
What are the key properties of N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide?
N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide has a molecular weight of 540.62 g/mol, XLogP of 7.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-7-ethoxy-4-(4-phenylmethoxyanilino)quinolin-6-yl]-2-phenylprop-2-enamide is sourced from PubChem (CID 175117010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).