N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide

C21H22N2O3 — CID 6916239

IUPACN-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(NCC1CCCO1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O3/c24-20(17-10-5-2-6-11-17)23-19(14-16-8-3-1-4-9-16)21(25)22-15-18-12-7-13-26-18/h1-6,8-11,14,18H,7,12-13,15H2,(H,22,25)(H,23,24)/b19-14-
InChIKeyCHKMIGFFKMVGNX-RGEXLXHISA-N
MW350.42 g/mol
LogP2.75
Rot. Bonds6

About N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 6916239) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
PubChem CID6916239
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(NCC1CCCO1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H22N2O3/c24-20(17-10-5-2-6-11-17)23-19(14-16-8-3-1-4-9-16)21(25)22-15-18-12-7-13-26-18/h1-6,8-11,14,18H,7,12-13,15H2,(H,22,25)(H,23,24)/b19-14-
InChIKeyCHKMIGFFKMVGNX-RGEXLXHISA-N
XLogP2.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide (CID 6916239) is N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide is O=C(NCC1CCCO1)/C(=C/c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is CHKMIGFFKMVGNX-RGEXLXHISA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20(17-10-5-2-6-11-17)23-19(14-16-8-3-1-4-9-16)21(25)22-15-18-12-7-13-26-18/h1-6,8-11,14,18H,7,12-13,15H2,(H,22,25)(H,23,24)/b19-14-.
What are the key properties of N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 350.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6916239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).