5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide

C17H17N5O5 — CID 167992416

IUPAC5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide
SMILESNC(=O)c1cccc(CCNC(=O)Nc2ccc([N+](=O)[O-])c(C(N)=O)c2)c1
InChIInChI=1S/C17H17N5O5/c18-15(23)11-3-1-2-10(8-11)6-7-20-17(25)21-12-4-5-14(22(26)27)13(9-12)16(19)24/h1-5,8-9H,6-7H2,(H2,18,23)(H2,19,24)(H2,20,21,25)
InChIKeyZHXFGAHAGOMYKW-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.16
Rot. Bonds7

About 5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide

5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide (PubChem CID 167992416) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is 5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide.

Molecular Properties

Compound Name5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide
PubChem CID167992416
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide
SMILESNC(=O)c1cccc(CCNC(=O)Nc2ccc([N+](=O)[O-])c(C(N)=O)c2)c1
InChIInChI=1S/C17H17N5O5/c18-15(23)11-3-1-2-10(8-11)6-7-20-17(25)21-12-4-5-14(22(26)27)13(9-12)16(19)24/h1-5,8-9H,6-7H2,(H2,18,23)(H2,19,24)(H2,20,21,25)
InChIKeyZHXFGAHAGOMYKW-UHFFFAOYSA-N
XLogP1.16
TPSA170.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.16
H-Bond Donors ≤ 54
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

3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide
CID 75523656
1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 108901627
4-(2-phenylethylcarbamoylamino)benzamide
CID 108888099
3-[(3-chloro-4-nitroanilino)methyl]benzamide
CID 82863102
3-[(3-methyl-4-nitroanilino)methyl]benzamide
CID 60969386
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
1-(3-hydroxyphenyl)-3-(2-phenylethyl)urea
CID 108888024
3-[2-(2-ethylbutylcarbamoylamino)ethyl]benzamide
CID 75419884
3-[(4-bromo-3-nitroanilino)methyl]benzamide
CID 79758727
4-[2-(3-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416397
3-(pentylcarbamoylamino)benzamide
CID 47033052
3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide
CID 71920334

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide?
The IUPAC name of 5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide (CID 167992416) is 5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide.
What is the SMILES notation for 5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide?
The canonical SMILES for 5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide is NC(=O)c1cccc(CCNC(=O)Nc2ccc([N+](=O)[O-])c(C(N)=O)c2)c1.
What is the InChIKey of 5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide?
The InChIKey is ZHXFGAHAGOMYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c18-15(23)11-3-1-2-10(8-11)6-7-20-17(25)21-12-4-5-14(22(26)27)13(9-12)16(19)24/h1-5,8-9H,6-7H2,(H2,18,23)(H2,19,24)(H2,20,21,25).
What are the key properties of 5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide?
5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide has a molecular weight of 371.35 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-carbamoylphenyl)ethylcarbamoylamino]-2-nitrobenzamide is sourced from PubChem (CID 167992416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).