1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea

C15H23N3O4 — CID 111473687

IUPAC1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea
SMILESCCc1ccc(NC(=O)NCCC(O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4/c1-4-11-5-6-12(9-13(11)18(21)22)17-15(20)16-8-7-14(19)10(2)3/h5-6,9-10,14,19H,4,7-8H2,1-3H3,(H2,16,17,20)
InChIKeyQAJATXRQABIUPX-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.69
Rot. Bonds7

About 1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea

1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea (PubChem CID 111473687) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea.

Molecular Properties

Compound Name1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea
PubChem CID111473687
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea
SMILESCCc1ccc(NC(=O)NCCC(O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4/c1-4-11-5-6-12(9-13(11)18(21)22)17-15(20)16-8-7-14(19)10(2)3/h5-6,9-10,14,19H,4,7-8H2,1-3H3,(H2,16,17,20)
InChIKeyQAJATXRQABIUPX-UHFFFAOYSA-N
XLogP2.69
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.69
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

2-acetamido-N-(4-ethyl-3-nitrophenyl)-3-methylbutanamide
CID 86925247
N-(4-ethyl-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79196522
(2R)-2-amino-N-(4-ethyl-3-nitrophenyl)-3,3-dimethylbutanamide
CID 103928945
2-amino-N-(4-ethyl-3-nitrophenyl)butanamide
CID 43713228
2-(4-ethyl-3-nitroanilino)propanoic acid
CID 66172517
(3-nitro-4-propylphenyl)carbamic acid
CID 67247767
2-amino-N-(4-ethyl-3-nitrophenyl)hexanamide
CID 60854572
1-(4-ethyl-3-nitrophenyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]urea
CID 86874391
1-(4-ethyl-3-nitrophenyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 84585012
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840687
4-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992988

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea?
The IUPAC name of 1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea (CID 111473687) is 1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea.
What is the SMILES notation for 1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea?
The canonical SMILES for 1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea is CCc1ccc(NC(=O)NCCC(O)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea?
The InChIKey is QAJATXRQABIUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-4-11-5-6-12(9-13(11)18(21)22)17-15(20)16-8-7-14(19)10(2)3/h5-6,9-10,14,19H,4,7-8H2,1-3H3,(H2,16,17,20).
What are the key properties of 1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea?
1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea has a molecular weight of 309.37 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-3-nitrophenyl)-3-(3-hydroxy-4-methylpentyl)urea is sourced from PubChem (CID 111473687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).