N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide

C28H23ClN4O5 — CID 42708263

IUPACN-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide
SMILESO=C(NCCN(C(=O)Nc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H23ClN4O5/c29-21-9-11-22(12-10-21)31-28(35)32(18-17-30-27(34)20-5-4-6-24(19-20)33(36)37)23-13-15-26(16-14-23)38-25-7-2-1-3-8-25/h1-16,19H,17-18H2,(H,30,34)(H,31,35)
InChIKeyOFOXRBOKXDODQY-UHFFFAOYSA-N
MW530.97 g/mol
LogP6.51
Rot. Bonds9

About N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide

N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide (PubChem CID 42708263) has the molecular formula C28H23ClN4O5 and a molecular weight of 530.97 g/mol. Its IUPAC name is N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide
PubChem CID42708263
Molecular FormulaC28H23ClN4O5
Molecular Weight530.97 g/mol
Exact Mass530.14
IUPAC NameN-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide
SMILESO=C(NCCN(C(=O)Nc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H23ClN4O5/c29-21-9-11-22(12-10-21)31-28(35)32(18-17-30-27(34)20-5-4-6-24(19-20)33(36)37)23-13-15-26(16-14-23)38-25-7-2-1-3-8-25/h1-16,19H,17-18H2,(H,30,34)(H,31,35)
InChIKeyOFOXRBOKXDODQY-UHFFFAOYSA-N
XLogP6.51
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.97
LogP ≤ 56.51
H-Bond Donors ≤ 52
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

4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42702782
2,4-dichloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726419
N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-fluoroanilino]ethyl]naphthalene-2-carboxamide
CID 42705494
N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide
CID 42702781
N-[4-(2,4-dichlorophenoxy)phenyl]-3-nitrobenzamide
CID 1321722
ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate
CID 42708762
4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726194
N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]-3-nitrobenzamide
CID 42705325
1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea
CID 42657933
3-nitro-N-[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 9138986
3-fluoro-N-[2-[4-fluoro-N-[(4-methoxyphenyl)carbamoyl]anilino]ethyl]benzamide
CID 42707208
3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938

Frequently Asked Questions

What is the IUPAC name of N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide (CID 42708263) is N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide is O=C(NCCN(C(=O)Nc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide?
The InChIKey is OFOXRBOKXDODQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O5/c29-21-9-11-22(12-10-21)31-28(35)32(18-17-30-27(34)20-5-4-6-24(19-20)33(36)37)23-13-15-26(16-14-23)38-25-7-2-1-3-8-25/h1-16,19H,17-18H2,(H,30,34)(H,31,35).
What are the key properties of N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide?
N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide has a molecular weight of 530.97 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 42708263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).