(E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

C23H25N3O3 — CID 25269094

IUPAC(E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESCN(C)c1ccc(/C(=C\c2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1
InChIInChI=1S/C23H25N3O3/c1-26(2)20-12-8-18(9-13-20)21(23(28)24-19-10-11-19)15-17-5-3-16(4-6-17)7-14-22(27)25-29/h3-9,12-15,19,29H,10-11H2,1-2H3,(H,24,28)(H,25,27)/b14-7+,21-15+
InChIKeyHELXSMXDPWPVKR-UZOMKDOTSA-N
MW391.47 g/mol
LogP3.09
Rot. Bonds7

About (E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

(E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 25269094) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID25269094
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESCN(C)c1ccc(/C(=C\c2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1
InChIInChI=1S/C23H25N3O3/c1-26(2)20-12-8-18(9-13-20)21(23(28)24-19-10-11-19)15-17-5-3-16(4-6-17)7-14-22(27)25-29/h3-9,12-15,19,29H,10-11H2,1-2H3,(H,24,28)(H,25,27)/b14-7+,21-15+
InChIKeyHELXSMXDPWPVKR-UZOMKDOTSA-N
XLogP3.09
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
CID 87568008
(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
CID 25266613
(E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267666
(Z)-2-(4-cyclopentyloxyphenyl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 87567769
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74439489
3-(4-cyclopentyloxyphenyl)-N-cyclopropyl-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74440262
(E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25268739
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267317
(Z)-N-cycloheptyl-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 19167042
methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate
CID 68767568
N-cyclopropyl-4-[(E)-3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxoprop-1-enyl]benzamide
CID 35746002

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 25269094) is (E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is CN(C)c1ccc(/C(=C\c2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1.
What is the InChIKey of (E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is HELXSMXDPWPVKR-UZOMKDOTSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-26(2)20-12-8-18(9-13-20)21(23(28)24-19-10-11-19)15-17-5-3-16(4-6-17)7-14-22(27)25-29/h3-9,12-15,19,29H,10-11H2,1-2H3,(H,24,28)(H,25,27)/b14-7+,21-15+.
What are the key properties of (E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
(E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 391.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 25269094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).