N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

C23H25N3O5 — CID 69145616

IUPACN-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESCOc1ccccc1/C=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H25N3O5/c1-31-21-10-6-5-7-17(21)15-20(23(28)24-18-8-3-2-4-9-18)25-22(27)16-11-13-19(14-12-16)26(29)30/h5-7,10-15,18H,2-4,8-9H2,1H3,(H,24,28)(H,25,27)/b20-15-
InChIKeyZNLNQVLLZKOFMA-HKWRFOASSA-N
MW423.47 g/mol
LogP3.82
Rot. Bonds7

About N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide

N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (PubChem CID 69145616) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
PubChem CID69145616
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC NameN-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
SMILESCOc1ccccc1/C=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H25N3O5/c1-31-21-10-6-5-7-17(21)15-20(23(28)24-18-8-3-2-4-9-18)25-22(27)16-11-13-19(14-12-16)26(29)30/h5-7,10-15,18H,2-4,8-9H2,1H3,(H,24,28)(H,25,27)/b20-15-
InChIKeyZNLNQVLLZKOFMA-HKWRFOASSA-N
XLogP3.82
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.82
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

N-[(Z)-3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6519450
5-bromo-N-[(Z)-3-(cyclohexylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497249
N-[3-(cyclohexylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1375811
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296
N-cyclododecyl-4-nitrobenzamide
CID 19168070
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 20835181
N-[(E)-3-(2-benzoylhydrazinyl)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5336066
2-benzamido-3-(2-methoxyphenyl)prop-2-enoate
CID 3610354
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 12074090
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 139228873

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide (CID 69145616) is N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is COc1ccccc1/C=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCC1.
What is the InChIKey of N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
The InChIKey is ZNLNQVLLZKOFMA-HKWRFOASSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-31-21-10-6-5-7-17(21)15-20(23(28)24-18-8-3-2-4-9-18)25-22(27)16-11-13-19(14-12-16)26(29)30/h5-7,10-15,18H,2-4,8-9H2,1H3,(H,24,28)(H,25,27)/b20-15-.
What are the key properties of N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide?
N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide has a molecular weight of 423.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(cyclohexylamino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 69145616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).