N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide

C18H18N4O5 — CID 121062107

IUPACN-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide
SMILESCC(=O)NCCNC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N4O5/c1-12(23)19-9-10-20-17(24)13-5-7-15(8-6-13)21-18(25)14-3-2-4-16(11-14)22(26)27/h2-8,11H,9-10H2,1H3,(H,19,23)(H,20,24)(H,21,25)
InChIKeyIXDQPOXRIRKUDO-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.71
Rot. Bonds7

About N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide

N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide (PubChem CID 121062107) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide
PubChem CID121062107
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC NameN-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide
SMILESCC(=O)NCCNC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N4O5/c1-12(23)19-9-10-20-17(24)13-5-7-15(8-6-13)21-18(25)14-3-2-4-16(11-14)22(26)27/h2-8,11H,9-10H2,1H3,(H,19,23)(H,20,24)(H,21,25)
InChIKeyIXDQPOXRIRKUDO-UHFFFAOYSA-N
XLogP1.71
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[4-(2-methoxyethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 17218194
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
4-N-(3-nitrophenyl)-1-N-[2-[[4-[(3-nitrophenyl)carbamoyl]benzoyl]amino]ethyl]benzene-1,4-dicarboxamide
CID 22152538
2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434704
N-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 26679344
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4890462

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide (CID 121062107) is N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide is CC(=O)NCCNC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide?
The InChIKey is IXDQPOXRIRKUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-12(23)19-9-10-20-17(24)13-5-7-15(8-6-13)21-18(25)14-3-2-4-16(11-14)22(26)27/h2-8,11H,9-10H2,1H3,(H,19,23)(H,20,24)(H,21,25).
What are the key properties of N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide?
N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide has a molecular weight of 370.37 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-acetamidoethylcarbamoyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 121062107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).