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

C19H28N4O2 — CID 111453466

IUPAC1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
SMILESCC(C)CCC(C)(O)CNC(=O)Nc1cccc(-c2nccn2C)c1
InChIInChI=1S/C19H28N4O2/c1-14(2)8-9-19(3,25)13-21-18(24)22-16-7-5-6-15(12-16)17-20-10-11-23(17)4/h5-7,10-12,14,25H,8-9,13H2,1-4H3,(H2,21,22,24)
InChIKeyGQNYAAMGARCTMI-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.40
Rot. Bonds7

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

1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea (PubChem CID 111453466) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
PubChem CID111453466
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
SMILESCC(C)CCC(C)(O)CNC(=O)Nc1cccc(-c2nccn2C)c1
InChIInChI=1S/C19H28N4O2/c1-14(2)8-9-19(3,25)13-21-18(24)22-16-7-5-6-15(12-16)17-20-10-11-23(17)4/h5-7,10-12,14,25H,8-9,13H2,1-4H3,(H2,21,22,24)
InChIKeyGQNYAAMGARCTMI-UHFFFAOYSA-N
XLogP3.40
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-hydroxy-4,4-dimethylpentyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111474629
1-[2-(2-hydroxyethyl)pentyl]-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111474632
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111450164
3-amino-N-[3-(1-methylimidazol-2-yl)phenyl]butanamide;dihydrochloride
CID 119856083
1-[3-(1-methylimidazol-2-yl)phenyl]-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
CID 99711727
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 71992331
4-amino-N-[3-(1-methylimidazol-2-yl)phenyl]butanamide
CID 119856092
1-(2-hydroxyethyl)-1-methyl-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111453463
1-amino-N-[3-(1-methylimidazol-2-yl)phenyl]cyclopentane-1-carboxamide
CID 119856062
N-[3-(1-methylimidazol-2-yl)phenyl]-2-(tetrazol-1-yl)acetamide
CID 60557169
N-[3-(1-methylimidazol-2-yl)phenyl]-3-piperidin-3-ylbutanamide
CID 119856068
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111455276

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea (CID 111453466) is 1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea is CC(C)CCC(C)(O)CNC(=O)Nc1cccc(-c2nccn2C)c1.
What is the InChIKey of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea?
The InChIKey is GQNYAAMGARCTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14(2)8-9-19(3,25)13-21-18(24)22-16-7-5-6-15(12-16)17-20-10-11-23(17)4/h5-7,10-12,14,25H,8-9,13H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea?
1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea has a molecular weight of 344.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea is sourced from PubChem (CID 111453466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).