2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide

C15H18N4O4 — CID 11631101

IUPAC2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide
SMILESCCCN(C(=O)CC#N)C(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N4O4/c1-2-11-18(14(20)7-9-16)15(21)17-10-8-12-3-5-13(6-4-12)19(22)23/h3-6H,2,7-8,10-11H2,1H3,(H,17,21)
InChIKeyWZVBTVFXWKLHCQ-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.00
Rot. Bonds7

About 2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide

2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide (PubChem CID 11631101) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide.

Molecular Properties

Compound Name2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide
PubChem CID11631101
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide
SMILESCCCN(C(=O)CC#N)C(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H18N4O4/c1-2-11-18(14(20)7-9-16)15(21)17-10-8-12-3-5-13(6-4-12)19(22)23/h3-6H,2,7-8,10-11H2,1H3,(H,17,21)
InChIKeyWZVBTVFXWKLHCQ-UHFFFAOYSA-N
XLogP2.00
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 110294427
3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3802097
2-(methylamino)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61219292
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
2-amino-2-methyl-N-[2-(4-nitrophenyl)ethyl]pentanamide;hydrochloride
CID 119745886
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea
CID 141036087

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide?
The IUPAC name of 2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide (CID 11631101) is 2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide.
What is the SMILES notation for 2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide?
The canonical SMILES for 2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide is CCCN(C(=O)CC#N)C(=O)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide?
The InChIKey is WZVBTVFXWKLHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-2-11-18(14(20)7-9-16)15(21)17-10-8-12-3-5-13(6-4-12)19(22)23/h3-6H,2,7-8,10-11H2,1H3,(H,17,21).
What are the key properties of 2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide?
2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide has a molecular weight of 318.33 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(4-nitrophenyl)ethylcarbamoyl]-N-propylacetamide is sourced from PubChem (CID 11631101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).