1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea

C15H23N3O4 — CID 111505370

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea
SMILESCC(C)(CO)CCCNC(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O4/c1-15(2,11-19)7-4-8-16-14(20)17-10-12-5-3-6-13(9-12)18(21)22/h3,5-6,9,19H,4,7-8,10-11H2,1-2H3,(H2,16,17,20)
InChIKeyCPXIKMOYHAJGIT-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.19
Rot. Bonds8

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea (PubChem CID 111505370) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea
PubChem CID111505370
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea
SMILESCC(C)(CO)CCCNC(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O4/c1-15(2,11-19)7-4-8-16-14(20)17-10-12-5-3-6-13(9-12)18(21)22/h3,5-6,9,19H,4,7-8,10-11H2,1-2H3,(H2,16,17,20)
InChIKeyCPXIKMOYHAJGIT-UHFFFAOYSA-N
XLogP2.19
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
CID 11694780
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea
CID 75383545
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 111505269
4-hydroxy-N-[(3-nitrophenyl)methyl]butanamide
CID 79192767
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
CID 116537087
N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide
CID 103772956
1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea
CID 143012773
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea (CID 111505370) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea is CC(C)(CO)CCCNC(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea?
The InChIKey is CPXIKMOYHAJGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-15(2,11-19)7-4-8-16-14(20)17-10-12-5-3-6-13(9-12)18(21)22/h3,5-6,9,19H,4,7-8,10-11H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea has a molecular weight of 309.37 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 111505370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).