1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea

C14H21N3O4 — CID 91648756

IUPAC1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea
SMILESCCC(C)(CCO)NC(=O)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H21N3O4/c1-4-14(3,7-8-18)16-13(19)15-11-5-6-12(17(20)21)10(2)9-11/h5-6,9,18H,4,7-8H2,1-3H3,(H2,15,16,19)
InChIKeyJRRQUOUFJZDJNE-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.58
Rot. Bonds6

About 1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea

1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea (PubChem CID 91648756) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea
PubChem CID91648756
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea
SMILESCCC(C)(CCO)NC(=O)Nc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H21N3O4/c1-4-14(3,7-8-18)16-13(19)15-11-5-6-12(17(20)21)10(2)9-11/h5-6,9,18H,4,7-8H2,1-3H3,(H2,15,16,19)
InChIKeyJRRQUOUFJZDJNE-UHFFFAOYSA-N
XLogP2.58
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.58
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'}

Analyze 1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol
CID 115886083
2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620
2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
CID 82821763
2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride
CID 2759922
N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide
CID 106168375
2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 66165114
3-methyl-3-(4-nitro-3-propoxyanilino)pentan-1-ol
CID 106171225
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-2-nitrobenzamide
CID 103945607
1-(4-tert-butylphenyl)-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 71924647
2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 87877458

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea?
The IUPAC name of 1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea (CID 91648756) is 1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea.
What is the SMILES notation for 1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea?
The canonical SMILES for 1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea is CCC(C)(CCO)NC(=O)Nc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea?
The InChIKey is JRRQUOUFJZDJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-14(3,7-8-18)16-13(19)15-11-5-6-12(17(20)21)10(2)9-11/h5-6,9,18H,4,7-8H2,1-3H3,(H2,15,16,19).
What are the key properties of 1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea?
1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea has a molecular weight of 295.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea is sourced from PubChem (CID 91648756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).