N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide

C18H25N3O4 — CID 46461541

IUPACN-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCCCC1CCCCC1
InChIInChI=1S/C18H25N3O4/c22-17(19-11-5-8-14-6-2-1-3-7-14)13-20-18(23)15-9-4-10-16(12-15)21(24)25/h4,9-10,12,14H,1-3,5-8,11,13H2,(H,19,22)(H,20,23)
InChIKeyWZNMYMCWFCFAHM-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.80
Rot. Bonds8

About N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide

N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 46461541) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide
PubChem CID46461541
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC NameN-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCCCC1CCCCC1
InChIInChI=1S/C18H25N3O4/c22-17(19-11-5-8-14-6-2-1-3-7-14)13-20-18(23)15-9-4-10-16(12-15)21(24)25/h4,9-10,12,14H,1-3,5-8,11,13H2,(H,19,22)(H,20,23)
InChIKeyWZNMYMCWFCFAHM-UHFFFAOYSA-N
XLogP2.80
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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3-nitro-N-[2-oxo-2-(piperidin-1-ylamino)ethyl]benzamide
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3-nitro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]benzamide
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N-(3-cyclopentylpropyl)-2-fluoro-5-nitrobenzamide
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N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
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N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
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[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide (CID 46461541) is N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCCCC1CCCCC1.
What is the InChIKey of N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is WZNMYMCWFCFAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-17(19-11-5-8-14-6-2-1-3-7-14)13-20-18(23)15-9-4-10-16(12-15)21(24)25/h4,9-10,12,14H,1-3,5-8,11,13H2,(H,19,22)(H,20,23).
What are the key properties of N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide?
N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 347.42 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 46461541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).