N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide

C28H28N2O3 — CID 55697987

IUPACN-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C28H28N2O3/c31-27(17-12-21-10-13-25(14-11-21)28(32)30-26-15-16-26)29-18-22-6-8-24(9-7-22)20-33-19-23-4-2-1-3-5-23/h1-14,17,26H,15-16,18-20H2,(H,29,31)(H,30,32)/b17-12+
InChIKeyXLNKLTVSBSNHIT-SFQUDFHCSA-N
MW440.54 g/mol
LogP4.63
Rot. Bonds10

About N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide (PubChem CID 55697987) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
PubChem CID55697987
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC NameN-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C28H28N2O3/c31-27(17-12-21-10-13-25(14-11-21)28(32)30-26-15-16-26)29-18-22-6-8-24(9-7-22)20-33-19-23-4-2-1-3-5-23/h1-14,17,26H,15-16,18-20H2,(H,29,31)(H,30,32)/b17-12+
InChIKeyXLNKLTVSBSNHIT-SFQUDFHCSA-N
XLogP4.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 92851724
4-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35504342
N-cyclopropyl-4-[(E)-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzamide
CID 35551214
N-cyclopropyl-4-[(E)-3-oxo-3-(thiophen-2-ylmethylamino)prop-1-enyl]benzamide
CID 35561461
N-cyclopropyl-4-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 78854415
N-cyclopropyl-4-[(E)-3-[2-(4-ethylbenzoyl)hydrazinyl]-3-oxoprop-1-enyl]benzamide
CID 134048452
N-cyclopropyl-4-[(E)-3-(3-methoxypropylamino)-3-oxoprop-1-enyl]benzamide
CID 35556653
N-cyclopropyl-4-[3-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]-3-oxoprop-1-enyl]benzamide
CID 91944049
N-cyclopropyl-4-[3-[2-(2-methylphenoxy)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 55907831
N-cyclopropyl-4-[(E)-3-oxo-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]prop-1-enyl]benzamide
CID 39502934
N-cyclopropyl-4-[(E)-3-oxo-3-(4-phenylanilino)prop-1-enyl]benzamide
CID 55573881
4-benzyl-N-cyclopropylbenzamide
CID 45086871

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide (CID 55697987) is N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide is O=C(/C=C/c1ccc(C(=O)NC2CC2)cc1)NCc1ccc(COCc2ccccc2)cc1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide?
The InChIKey is XLNKLTVSBSNHIT-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H28N2O3/c31-27(17-12-21-10-13-25(14-11-21)28(32)30-26-15-16-26)29-18-22-6-8-24(9-7-22)20-33-19-23-4-2-1-3-5-23/h1-14,17,26H,15-16,18-20H2,(H,29,31)(H,30,32)/b17-12+.
What are the key properties of N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide has a molecular weight of 440.54 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-oxo-3-[[4-(phenylmethoxymethyl)phenyl]methylamino]prop-1-enyl]benzamide is sourced from PubChem (CID 55697987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).