3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide

C27H28ClN5O3 — CID 68509813

IUPAC3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
SMILESCC(=O)NCCNC(C(=O)Nc1ccc(Cl)cc1)c1ccc(C=CC(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C27H28ClN5O3/c1-18(34)30-16-17-31-26(27(36)32-22-13-11-21(28)12-14-22)20-9-6-19(7-10-20)8-15-25(35)33-24-5-3-2-4-23(24)29/h2-15,26,31H,16-17,29H2,1H3,(H,30,34)(H,32,36)(H,33,35)
InChIKeyOGOGJMUBWJDSLX-UHFFFAOYSA-N
MW506.01 g/mol
LogP3.98
Rot. Bonds10

About 3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide

3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide (PubChem CID 68509813) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is 3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
PubChem CID68509813
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC Name3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
SMILESCC(=O)NCCNC(C(=O)Nc1ccc(Cl)cc1)c1ccc(C=CC(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C27H28ClN5O3/c1-18(34)30-16-17-31-26(27(36)32-22-13-11-21(28)12-14-22)20-9-6-19(7-10-20)8-15-25(35)33-24-5-3-2-4-23(24)29/h2-15,26,31H,16-17,29H2,1H3,(H,30,34)(H,32,36)(H,33,35)
InChIKeyOGOGJMUBWJDSLX-UHFFFAOYSA-N
XLogP3.98
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 68513621
N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 68513607
(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 70256832
2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-3-(4,4-difluoropiperidin-1-yl)propanamide
CID 59238339
(E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 53326925
(E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 89030882
N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
CID 68509558
(E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
CID 53324670
(E)-N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 68504991
N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 91458316
(E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 89030875
(E)-N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 87480582

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide?
The IUPAC name of 3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide (CID 68509813) is 3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide.
What is the SMILES notation for 3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide?
The canonical SMILES for 3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide is CC(=O)NCCNC(C(=O)Nc1ccc(Cl)cc1)c1ccc(C=CC(=O)Nc2ccccc2N)cc1.
What is the InChIKey of 3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide?
The InChIKey is OGOGJMUBWJDSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-18(34)30-16-17-31-26(27(36)32-22-13-11-21(28)12-14-22)20-9-6-19(7-10-20)8-15-25(35)33-24-5-3-2-4-23(24)29/h2-15,26,31H,16-17,29H2,1H3,(H,30,34)(H,32,36)(H,33,35).
What are the key properties of 3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide?
3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide has a molecular weight of 506.01 g/mol, XLogP of 3.98, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide is sourced from PubChem (CID 68509813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).