4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide

C19H21N5O5 — CID 46558439

IUPAC4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide
SMILESCCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O5/c1-2-23(19(27)13-5-8-15(20)16(11-13)24(28)29)10-9-17(25)22-14-6-3-12(4-7-14)18(21)26/h3-8,11H,2,9-10,20H2,1H3,(H2,21,26)(H,22,25)
InChIKeyJBUBSFLNLQEVLI-UHFFFAOYSA-N
MW399.41 g/mol
LogP1.77
Rot. Bonds8

About 4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide

4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide (PubChem CID 46558439) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide
PubChem CID46558439
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide
SMILESCCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O5/c1-2-23(19(27)13-5-8-15(20)16(11-13)24(28)29)10-9-17(25)22-14-6-3-12(4-7-14)18(21)26/h3-8,11H,2,9-10,20H2,1H3,(H2,21,26)(H,22,25)
InChIKeyJBUBSFLNLQEVLI-UHFFFAOYSA-N
XLogP1.77
TPSA161.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-4-phenylbenzamide
CID 46558447
4-(acetamidomethyl)-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethylbenzamide
CID 24670472
4-amino-N-[[4-(butanoylamino)phenyl]methyl]-3-nitrobenzamide
CID 55849464
N-[3-(4-carbamoylanilino)-3-oxopropyl]-2,5-dichloro-N-ethylbenzamide
CID 31412018
3-(4-amino-3-nitrophenyl)-3-oxo-N-phenylpropanamide
CID 154192210
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
N-(4-amino-3-nitrophenyl)hexadecanamide
CID 71443748
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 24661539
N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 24670513

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide (CID 46558439) is 4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide is CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide?
The InChIKey is JBUBSFLNLQEVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-2-23(19(27)13-5-8-15(20)16(11-13)24(28)29)10-9-17(25)22-14-6-3-12(4-7-14)18(21)26/h3-8,11H,2,9-10,20H2,1H3,(H2,21,26)(H,22,25).
What are the key properties of 4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide?
4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide has a molecular weight of 399.41 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-3-nitrobenzamide is sourced from PubChem (CID 46558439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).