N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide

C18H23N3O4 — CID 24980436

IUPACN-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1
InChIInChI=1S/C18H23N3O4/c22-17(19-12-10-14-4-2-1-3-5-14)11-13-20-18(23)15-6-8-16(9-7-15)21(24)25/h4,6-9H,1-3,5,10-13H2,(H,19,22)(H,20,23)
InChIKeyITHSWMXBJOBWSO-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.72
Rot. Bonds8

About N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide

N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 24980436) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
PubChem CID24980436
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1
InChIInChI=1S/C18H23N3O4/c22-17(19-12-10-14-4-2-1-3-5-14)11-13-20-18(23)15-6-8-16(9-7-15)21(24)25/h4,6-9H,1-3,5,10-13H2,(H,19,22)(H,20,23)
InChIKeyITHSWMXBJOBWSO-UHFFFAOYSA-N
XLogP2.72
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4840788
N-[6-[2-(cyclohexen-1-yl)ethylamino]-6-oxohexyl]benzamide
CID 110839487
4-(aminomethyl)-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 43515270
N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 17385459
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 29459999
4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 27666318
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
N-[2-(cyclopenten-1-yl)ethyl]-4-sulfanylbenzamide
CID 114153830
N-[2-(cyclohexen-1-yl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 18108486
2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17206798
N-[2-(cyclohexen-1-yl)ethyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 20937865

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide (CID 24980436) is N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide is O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCC1=CCCCC1.
What is the InChIKey of N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is ITHSWMXBJOBWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c22-17(19-12-10-14-4-2-1-3-5-14)11-13-20-18(23)15-6-8-16(9-7-15)21(24)25/h4,6-9H,1-3,5,10-13H2,(H,19,22)(H,20,23).
What are the key properties of N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 345.40 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 24980436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).