3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide

C16H15BrN4O4 — CID 55773716

IUPAC3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide
SMILESO=C(CCNC(=O)Nc1ccc(Br)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15BrN4O4/c17-11-4-6-12(7-5-11)20-16(23)18-9-8-15(22)19-13-2-1-3-14(10-13)21(24)25/h1-7,10H,8-9H2,(H,19,22)(H2,18,20,23)
InChIKeyAVYUDQXABANJFJ-UHFFFAOYSA-N
MW407.22 g/mol
LogP3.51
Rot. Bonds6

About 3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide

3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide (PubChem CID 55773716) has the molecular formula C16H15BrN4O4 and a molecular weight of 407.22 g/mol. Its IUPAC name is 3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide
PubChem CID55773716
Molecular FormulaC16H15BrN4O4
Molecular Weight407.22 g/mol
Exact Mass406.03
IUPAC Name3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide
SMILESO=C(CCNC(=O)Nc1ccc(Br)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15BrN4O4/c17-11-4-6-12(7-5-11)20-16(23)18-9-8-15(22)19-13-2-1-3-14(10-13)21(24)25/h1-7,10H,8-9H2,(H,19,22)(H2,18,20,23)
InChIKeyAVYUDQXABANJFJ-UHFFFAOYSA-N
XLogP3.51
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 108901627
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
3-[(4-bromophenyl)carbamoylamino]-N-(3,4-dimethylphenyl)propanamide
CID 55765106
1-(3-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131314
N-[3-(4-bromoanilino)-3-oxopropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55952742
propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
CID 51244401
N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474
1-(2-azidoethyl)-3-(3-nitrophenyl)urea
CID 61343252
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
2-[[2-(4-bromophenoxy)acetyl]amino]-N-(3-nitrophenyl)acetamide
CID 71696136
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide (CID 55773716) is 3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide is O=C(CCNC(=O)Nc1ccc(Br)cc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide?
The InChIKey is AVYUDQXABANJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O4/c17-11-4-6-12(7-5-11)20-16(23)18-9-8-15(22)19-13-2-1-3-14(10-13)21(24)25/h1-7,10H,8-9H2,(H,19,22)(H2,18,20,23).
What are the key properties of 3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide?
3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide has a molecular weight of 407.22 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 55773716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).