N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide

C34H36N4O5 — CID 42702781

IUPACN-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C34H36N4O5/c1-2-3-5-9-26-12-14-27(15-13-26)33(39)35-24-8-25-37(34(40)36-28-16-18-30(19-17-28)38(41)42)29-20-22-32(23-21-29)43-31-10-6-4-7-11-31/h4,6-7,10-23H,2-3,5,8-9,24-25H2,1H3,(H,35,39)(H,36,40)
InChIKeyHMFJDWUUGXLQHK-UHFFFAOYSA-N
MW580.69 g/mol
LogP7.98
Rot. Bonds14

About N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide

N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide (PubChem CID 42702781) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide
PubChem CID42702781
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC NameN-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C34H36N4O5/c1-2-3-5-9-26-12-14-27(15-13-26)33(39)35-24-8-25-37(34(40)36-28-16-18-30(19-17-28)38(41)42)29-20-22-32(23-21-29)43-31-10-6-4-7-11-31/h4,6-7,10-23H,2-3,5,8-9,24-25H2,1H3,(H,35,39)(H,36,40)
InChIKeyHMFJDWUUGXLQHK-UHFFFAOYSA-N
XLogP7.98
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 57.98
H-Bond Donors ≤ 52
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

4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42702782
4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42702208
4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700604
4-butyl-N-[3-[N-[(4-chlorophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700558
phenyl 4-[[4-[(4-nitrobenzoyl)-octylamino]benzoyl]amino]benzoate
CID 134997009
ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate
CID 42708762
N-[2-[N-[(4-chlorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3-nitrobenzamide
CID 42708263
4-ethyl-N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]benzamide
CID 42704534
4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726194
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide
CID 42706929
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide?
The IUPAC name of N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide (CID 42702781) is N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide.
What is the SMILES notation for N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide?
The canonical SMILES for N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide?
The InChIKey is HMFJDWUUGXLQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-2-3-5-9-26-12-14-27(15-13-26)33(39)35-24-8-25-37(34(40)36-28-16-18-30(19-17-28)38(41)42)29-20-22-32(23-21-29)43-31-10-6-4-7-11-31/h4,6-7,10-23H,2-3,5,8-9,24-25H2,1H3,(H,35,39)(H,36,40).
What are the key properties of N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide?
N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide has a molecular weight of 580.69 g/mol, XLogP of 7.98, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide is sourced from PubChem (CID 42702781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).