1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea

C18H26N4O2 — CID 111474629

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
SMILESCn1ccnc1-c1cccc(NC(=O)NCCCC(C)(C)CO)c1
InChIInChI=1S/C18H26N4O2/c1-18(2,13-23)8-5-9-20-17(24)21-15-7-4-6-14(12-15)16-19-10-11-22(16)3/h4,6-7,10-12,23H,5,8-9,13H2,1-3H3,(H2,20,21,24)
InChIKeySYBCTSYNQXYJRA-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.01
Rot. Bonds7

About 1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea

1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea (PubChem CID 111474629) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
PubChem CID111474629
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
SMILESCn1ccnc1-c1cccc(NC(=O)NCCCC(C)(C)CO)c1
InChIInChI=1S/C18H26N4O2/c1-18(2,13-23)8-5-9-20-17(24)21-15-7-4-6-14(12-15)16-19-10-11-22(16)3/h4,6-7,10-12,23H,5,8-9,13H2,1-3H3,(H2,20,21,24)
InChIKeySYBCTSYNQXYJRA-UHFFFAOYSA-N
XLogP3.01
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111453466
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 71992331
1-[2-(2-hydroxyethyl)pentyl]-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111474632
4-amino-N-[3-(1-methylimidazol-2-yl)phenyl]butanamide
CID 119856092
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
1-(2-hydroxyethyl)-1-methyl-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111453463
1-(5-hydroxy-4,4-dimethylpentyl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 111474317
3-amino-N-[3-(1-methylimidazol-2-yl)phenyl]butanamide;dihydrochloride
CID 119856083
1-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111473770
1-[4-(methylamino)butyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69111932
1-cyclopropyl-1-(2-hydroxyethyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111435009
N-[3-(1-methylimidazol-2-yl)phenyl]furan-2-carboxamide
CID 136578540

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea (CID 111474629) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea is Cn1ccnc1-c1cccc(NC(=O)NCCCC(C)(C)CO)c1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea?
The InChIKey is SYBCTSYNQXYJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-18(2,13-23)8-5-9-20-17(24)21-15-7-4-6-14(12-15)16-19-10-11-22(16)3/h4,6-7,10-12,23H,5,8-9,13H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea has a molecular weight of 330.43 g/mol, XLogP of 3.01, 7 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-(1-methylimidazol-2-yl)phenyl]urea is sourced from PubChem (CID 111474629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).