1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea

C18H31N3O2 — CID 111450164

IUPAC1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
SMILESCC(C)CCC(C)(O)CNC(=O)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C18H31N3O2/c1-14(2)9-10-18(3,23)13-19-17(22)20-16-8-6-7-15(11-16)12-21(4)5/h6-8,11,14,23H,9-10,12-13H2,1-5H3,(H2,19,20,22)
InChIKeyFGWMVILHAAMYJO-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.06
Rot. Bonds8

About 1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea

1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea (PubChem CID 111450164) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
PubChem CID111450164
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
SMILESCC(C)CCC(C)(O)CNC(=O)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C18H31N3O2/c1-14(2)9-10-18(3,23)13-19-17(22)20-16-8-6-7-15(11-16)12-21(4)5/h6-8,11,14,23H,9-10,12-13H2,1-5H3,(H2,19,20,22)
InChIKeyFGWMVILHAAMYJO-UHFFFAOYSA-N
XLogP3.06
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(dimethylamino)methyl]-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 111485450
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxypropyl)urea
CID 47202587
1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea
CID 111499054
N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide
CID 95168016
1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111115089
1-(2-hydroxy-2,5-dimethylhexyl)-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 111453466
1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea
CID 111453354
(2S)-2-amino-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 61145682
3-[3-[(dimethylamino)methyl]phenyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 111601451
1-[3-[(dimethylamino)methyl]phenyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 48798165
N-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-2-methylpropanamide
CID 113233308
1-[3-[(dimethylamino)methyl]phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 47202599

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea?
The IUPAC name of 1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea (CID 111450164) is 1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea is CC(C)CCC(C)(O)CNC(=O)Nc1cccc(CN(C)C)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea?
The InChIKey is FGWMVILHAAMYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14(2)9-10-18(3,23)13-19-17(22)20-16-8-6-7-15(11-16)12-21(4)5/h6-8,11,14,23H,9-10,12-13H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea?
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea has a molecular weight of 321.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea is sourced from PubChem (CID 111450164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).