N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide

C26H32N4O2 — CID 68513464

IUPACN-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)C=Cc1ccc(C(NC2CC2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H32N4O2/c27-22-8-4-5-9-23(22)30-24(31)17-12-18-10-13-19(14-11-18)25(28-21-15-16-21)26(32)29-20-6-2-1-3-7-20/h4-5,8-14,17,20-21,25,28H,1-3,6-7,15-16,27H2,(H,29,32)(H,30,31)
InChIKeyQQBKSBFERUWMOD-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.16
Rot. Bonds8

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

N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 68513464) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID68513464
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC NameN-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)C=Cc1ccc(C(NC2CC2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H32N4O2/c27-22-8-4-5-9-23(22)30-24(31)17-12-18-10-13-19(14-11-18)25(28-21-15-16-21)26(32)29-20-6-2-1-3-7-20/h4-5,8-14,17,20-21,25,28H,1-3,6-7,15-16,27H2,(H,29,32)(H,30,31)
InChIKeyQQBKSBFERUWMOD-UHFFFAOYSA-N
XLogP4.16
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.16
H-Bond Donors ≤ 54
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

N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 91165032
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
(E)-N-cyclooctyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6267818
(E)-N-(2-aminophenyl)-3-[4-[[cyclohexylmethyl(methyl)amino]methyl]phenyl]prop-2-enamide
CID 118699488
N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 68513607
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)-4-[3-(2,3-dihydro-1H-inden-2-ylamino)-3-oxoprop-1-enyl]benzamide
CID 68977988
(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
N-cyclopropyl-4-[(E)-3-oxo-3-(2-piperidin-1-ylanilino)prop-1-enyl]benzamide
CID 46604384
4-[(E)-3-(cycloheptylamino)-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35559791

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide (CID 68513464) is N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)C=Cc1ccc(C(NC2CC2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is QQBKSBFERUWMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c27-22-8-4-5-9-23(22)30-24(31)17-12-18-10-13-19(14-11-18)25(28-21-15-16-21)26(32)29-20-6-2-1-3-7-20/h4-5,8-14,17,20-21,25,28H,1-3,6-7,15-16,27H2,(H,29,32)(H,30,31).
What are the key properties of N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide?
N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 432.57 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 68513464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).