1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea

C14H21N3O4 — CID 75383545

IUPAC1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea
SMILESCC(C)CC(CO)NC(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-10(2)6-12(9-18)16-14(19)15-8-11-4-3-5-13(7-11)17(20)21/h3-5,7,10,12,18H,6,8-9H2,1-2H3,(H2,15,16,19)
InChIKeyUIJYHJXXSRHYDP-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.80
Rot. Bonds7

About 1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea

1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea (PubChem CID 75383545) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea
PubChem CID75383545
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea
SMILESCC(C)CC(CO)NC(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-10(2)6-12(9-18)16-14(19)15-8-11-4-3-5-13(7-11)17(20)21/h3-5,7,10,12,18H,6,8-9H2,1-2H3,(H2,15,16,19)
InChIKeyUIJYHJXXSRHYDP-UHFFFAOYSA-N
XLogP1.80
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.80
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-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]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

2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid
CID 154342917
N-[1-hydroxy-3-(3-nitrophenyl)propan-2-yl]acetamide
CID 22747826
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea
CID 86855244
3-[(3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 60761972
3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 62726682
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea
CID 111505370
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea?
The IUPAC name of 1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea (CID 75383545) is 1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea?
The canonical SMILES for 1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea is CC(C)CC(CO)NC(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea?
The InChIKey is UIJYHJXXSRHYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10(2)6-12(9-18)16-14(19)15-8-11-4-3-5-13(7-11)17(20)21/h3-5,7,10,12,18H,6,8-9H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea?
1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea has a molecular weight of 295.34 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 75383545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).