2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium

C15H17N4O3+ — CID 7201824

IUPAC2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium
SMILES[NH3+]CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H16N4O3/c16-10-11-18(13-4-2-1-3-5-13)15(20)17-12-6-8-14(9-7-12)19(21)22/h1-9H,10-11,16H2,(H,17,20)/p+1
InChIKeyCKAJRXLKKYUDJA-UHFFFAOYSA-O
MW301.33 g/mol
LogP1.88
Rot. Bonds5

About 2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium

2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium (PubChem CID 7201824) has the molecular formula C15H17N4O3+ and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium.

Molecular Properties

Compound Name2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium
PubChem CID7201824
Molecular FormulaC15H17N4O3+
Molecular Weight301.33 g/mol
Exact Mass301.13
IUPAC Name2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium
SMILES[NH3+]CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H16N4O3/c16-10-11-18(13-4-2-1-3-5-13)15(20)17-12-6-8-14(9-7-12)19(21)22/h1-9H,10-11,16H2,(H,17,20)/p+1
InChIKeyCKAJRXLKKYUDJA-UHFFFAOYSA-O
XLogP1.88
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea
CID 177420142
4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700604
1-(2-hydroxyethyl)-3-[4-[[2-hydroxyethyl(phenyl)carbamoyl]amino]phenyl]-1-phenylurea
CID 122416480
ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate
CID 42708762
4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42702782
1-butyl-3-(2-methyl-4-nitrophenyl)-1-phenylurea
CID 4191612
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide
CID 42706929
1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea
CID 4233640
N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]-4-pentylbenzamide
CID 42702781
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium?
The IUPAC name of 2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium (CID 7201824) is 2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium.
What is the SMILES notation for 2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium?
The canonical SMILES for 2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium is [NH3+]CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium?
The InChIKey is CKAJRXLKKYUDJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N4O3/c16-10-11-18(13-4-2-1-3-5-13)15(20)17-12-6-8-14(9-7-12)19(21)22/h1-9H,10-11,16H2,(H,17,20)/p+1.
What are the key properties of 2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium?
2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium has a molecular weight of 301.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium is sourced from PubChem (CID 7201824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).