N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide

C21H19ClN4O3 — CID 177179628

IUPACN-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide
SMILESCCOc1cc2nc(C)c(C#N)c(Nc3ccc(OC)c(Cl)c3)c2cc1NC=O
InChIInChI=1S/C21H19ClN4O3/c1-4-29-20-9-17-14(8-18(20)24-11-27)21(15(10-23)12(2)25-17)26-13-5-6-19(28-3)16(22)7-13/h5-9,11H,4H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyCEUDYSZLSPNLHN-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.79
Rot. Bonds7

About N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide

N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide (PubChem CID 177179628) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide
PubChem CID177179628
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC NameN-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide
SMILESCCOc1cc2nc(C)c(C#N)c(Nc3ccc(OC)c(Cl)c3)c2cc1NC=O
InChIInChI=1S/C21H19ClN4O3/c1-4-29-20-9-17-14(8-18(20)24-11-27)21(15(10-23)12(2)25-17)26-13-5-6-19(28-3)16(22)7-13/h5-9,11H,4H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyCEUDYSZLSPNLHN-UHFFFAOYSA-N
XLogP4.79
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179315
6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile
CID 177179101
4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane
CID 177179202
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]prop-2-enamide
CID 177179623
(E)-N-[4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxy-2-methylquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane
CID 177179589
6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane
CID 177179136
(E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179443
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-methoxybutanamide
CID 145220736
4-(3-chloro-4-fluoroanilino)-3-cyano-6-[4-(dimethylamino)-1-oxobut-2-en-2-yl]-7-ethoxyquinoline-2-carboxamide
CID 173194542
2-amino-6-(2-chloroethyl)-4-(3-chloro-4-fluoroanilino)-7-methoxyquinoline-3-carbonitrile
CID 54537238
(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179125

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide?
The IUPAC name of N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide (CID 177179628) is N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide.
What is the SMILES notation for N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide?
The canonical SMILES for N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide is CCOc1cc2nc(C)c(C#N)c(Nc3ccc(OC)c(Cl)c3)c2cc1NC=O.
What is the InChIKey of N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide?
The InChIKey is CEUDYSZLSPNLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-4-29-20-9-17-14(8-18(20)24-11-27)21(15(10-23)12(2)25-17)26-13-5-6-19(28-3)16(22)7-13/h5-9,11H,4H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide?
N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide has a molecular weight of 410.86 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-methylquinolin-6-yl]formamide is sourced from PubChem (CID 177179628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).