1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea

C16H26N2O2 — CID 111479334

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)NCC(C)(C)CC(C)O)c1
InChIInChI=1S/C16H26N2O2/c1-12-6-5-7-14(8-12)10-17-15(20)18-11-16(3,4)9-13(2)19/h5-8,13,19H,9-11H2,1-4H3,(H2,17,18,20)
InChIKeyJEWWTSBOICKNOB-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.59
Rot. Bonds6

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea

1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea (PubChem CID 111479334) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea
PubChem CID111479334
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)NCC(C)(C)CC(C)O)c1
InChIInChI=1S/C16H26N2O2/c1-12-6-5-7-14(8-12)10-17-15(20)18-11-16(3,4)9-13(2)19/h5-8,13,19H,9-11H2,1-4H3,(H2,17,18,20)
InChIKeyJEWWTSBOICKNOB-UHFFFAOYSA-N
XLogP2.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111464717
1-(2-hydroxy-2,3-dimethylbutyl)-3-[(3-methylphenyl)methyl]urea
CID 111120935
1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea
CID 97218930
1-[(3-methylphenyl)methyl]-3-(2-methylpropyl)urea
CID 47159778
1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111478872
1-(2-hydroxy-4-methylpentyl)-3-[(3-methylphenyl)methyl]urea
CID 110910094
1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473587
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473086
2-methyl-2-(methylamino)-N-[(3-methylphenyl)methyl]propanamide
CID 62847250
1-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)methyl]urea
CID 108897773
ethane;2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 169133923
3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide
CID 63680580

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea (CID 111479334) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea is Cc1cccc(CNC(=O)NCC(C)(C)CC(C)O)c1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea?
The InChIKey is JEWWTSBOICKNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12-6-5-7-14(8-12)10-17-15(20)18-11-16(3,4)9-13(2)19/h5-8,13,19H,9-11H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea has a molecular weight of 278.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea is sourced from PubChem (CID 111479334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).