4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide

C22H23N3O5 — CID 7909608

IUPAC4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C22H23N3O5/c1-15-7-9-17(10-8-15)21(26)24-20(22(27)23-14-19-6-3-11-30-19)13-16-4-2-5-18(12-16)25(28)29/h2,4-5,7-10,12-13,19H,3,6,11,14H2,1H3,(H,23,27)(H,24,26)/b20-13-/t19-/m1/s1
InChIKeyVNZHREGXWAZLCY-PQDCBLBRSA-N
MW409.44 g/mol
LogP2.97
Rot. Bonds7

About 4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide (PubChem CID 7909608) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
PubChem CID7909608
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C22H23N3O5/c1-15-7-9-17(10-8-15)21(26)24-20(22(27)23-14-19-6-3-11-30-19)13-16-4-2-5-18(12-16)25(28)29/h2,4-5,7-10,12-13,19H,3,6,11,14H2,1H3,(H,23,27)(H,24,26)/b20-13-/t19-/m1/s1
InChIKeyVNZHREGXWAZLCY-PQDCBLBRSA-N
XLogP2.97
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(E)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
CID 92923703
4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3871088
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
4-methoxy-N-[3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
CID 3118593
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2063516
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5292556
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 6248371
N-[3-(benzylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1330234
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6519450

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide (CID 7909608) is 4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NC[C@H]2CCCO2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide?
The InChIKey is VNZHREGXWAZLCY-PQDCBLBRSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-15-7-9-17(10-8-15)21(26)24-20(22(27)23-14-19-6-3-11-30-19)13-16-4-2-5-18(12-16)25(28)29/h2,4-5,7-10,12-13,19H,3,6,11,14H2,1H3,(H,23,27)(H,24,26)/b20-13-/t19-/m1/s1.
What are the key properties of 4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide?
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide has a molecular weight of 409.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 7909608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).