N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide

C33H39N5O2 — CID 68513607

IUPACN-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)C=Cc1ccc(C(NCCN2CCCCC2)C(=O)Nc2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C33H39N5O2/c34-29-6-2-3-7-30(29)37-31(39)19-10-24-8-11-27(12-9-24)32(35-20-23-38-21-4-1-5-22-38)33(40)36-28-17-15-26(16-18-28)25-13-14-25/h2-3,6-12,15-19,25,32,35H,1,4-5,13-14,20-23,34H2,(H,36,40)(H,37,39)
InChIKeyJFMYZNIWQJZXIC-UHFFFAOYSA-N
MW537.71 g/mol
LogP5.55
Rot. Bonds11

About N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide (PubChem CID 68513607) has the molecular formula C33H39N5O2 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
PubChem CID68513607
Molecular FormulaC33H39N5O2
Molecular Weight537.71 g/mol
Exact Mass537.31
IUPAC NameN-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)C=Cc1ccc(C(NCCN2CCCCC2)C(=O)Nc2ccc(C3CC3)cc2)cc1
InChIInChI=1S/C33H39N5O2/c34-29-6-2-3-7-30(29)37-31(39)19-10-24-8-11-27(12-9-24)32(35-20-23-38-21-4-1-5-22-38)33(40)36-28-17-15-26(16-18-28)25-13-14-25/h2-3,6-12,15-19,25,32,35H,1,4-5,13-14,20-23,34H2,(H,36,40)(H,37,39)
InChIKeyJFMYZNIWQJZXIC-UHFFFAOYSA-N
XLogP5.55
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[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-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 70256832
(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
(E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
CID 53324670
3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 68509813
N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 68507948
N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 68513621
2-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-cyclopropylphenyl)-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide
CID 59238317
(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-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 70256831
N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
CID 68509558

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide (CID 68513607) is N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)C=Cc1ccc(C(NCCN2CCCCC2)C(=O)Nc2ccc(C3CC3)cc2)cc1.
What is the InChIKey of N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide?
The InChIKey is JFMYZNIWQJZXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O2/c34-29-6-2-3-7-30(29)37-31(39)19-10-24-8-11-27(12-9-24)32(35-20-23-38-21-4-1-5-22-38)33(40)36-28-17-15-26(16-18-28)25-13-14-25/h2-3,6-12,15-19,25,32,35H,1,4-5,13-14,20-23,34H2,(H,36,40)(H,37,39).
What are the key properties of N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide?
N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide has a molecular weight of 537.71 g/mol, XLogP of 5.55, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 68513607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).