(E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide

C25H22N4O — CID 139368383

IUPAC(E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1cccc(CNc2ccc3ncccc3c2)c1
InChIInChI=1S/C25H22N4O/c26-22-8-1-2-9-24(22)29-25(30)13-10-18-5-3-6-19(15-18)17-28-21-11-12-23-20(16-21)7-4-14-27-23/h1-16,28H,17,26H2,(H,29,30)/b13-10+
InChIKeyPDSYBBMRWCYXHB-JLHYYAGUSA-N
MW394.48 g/mol
LogP5.08
Rot. Bonds6

About (E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide (PubChem CID 139368383) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide
PubChem CID139368383
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name(E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/c1cccc(CNc2ccc3ncccc3c2)c1
InChIInChI=1S/C25H22N4O/c26-22-8-1-2-9-24(22)29-25(30)13-10-18-5-3-6-19(15-18)17-28-21-11-12-23-20(16-21)7-4-14-27-23/h1-16,28H,17,26H2,(H,29,30)/b13-10+
InChIKeyPDSYBBMRWCYXHB-JLHYYAGUSA-N
XLogP5.08
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-aminophenyl)-3-[3-(anilinomethyl)phenyl]prop-2-enamide
CID 139368358
(E)-N-(2-aminophenyl)-3-[3-[(3-propan-2-yloxyanilino)methyl]phenyl]prop-2-enamide
CID 139377799
N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide
CID 68511126
N-(2-aminophenyl)-3-[4-[(3-chloroanilino)methyl]phenyl]prop-2-enamide
CID 66893901
(E)-N-(2-aminophenyl)-3-[4-[(naphthalen-1-ylamino)methyl]phenyl]prop-2-enamide
CID 20785972
N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide
CID 66893975
(E)-N-(2-aminophenyl)-3-[4-[(3-sulfamoylanilino)methyl]phenyl]prop-2-enamide
CID 20786001
(E)-N-(2-aminophenyl)-3-[4-[[3-(2-hydroxyethoxy)anilino]methyl]phenyl]prop-2-enamide
CID 20785981
(E)-N-(2-aminophenyl)-3-pyridin-3-ylprop-2-enamide
CID 168818983
(E)-3-(4-methylphenyl)-N-quinolin-6-ylprop-2-enamide
CID 55731322
N-(2-aminophenyl)-3-(5-quinolin-7-yl-2-pyridinyl)prop-2-enamide
CID 174711903
N-(2-aminophenyl)-3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]prop-2-enamide
CID 66893848

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide (CID 139368383) is (E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)/C=C/c1cccc(CNc2ccc3ncccc3c2)c1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide?
The InChIKey is PDSYBBMRWCYXHB-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H22N4O/c26-22-8-1-2-9-24(22)29-25(30)13-10-18-5-3-6-19(15-18)17-28-21-11-12-23-20(16-21)7-4-14-27-23/h1-16,28H,17,26H2,(H,29,30)/b13-10+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide has a molecular weight of 394.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[3-[(quinolin-6-ylamino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 139368383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).