1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea

C18H31N3O2 — CID 111499054

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea
SMILESCCC(CC)(CCO)CNC(=O)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C18H31N3O2/c1-5-18(6-2,10-11-22)14-19-17(23)20-16-9-7-8-15(12-16)13-21(3)4/h7-9,12,22H,5-6,10-11,13-14H2,1-4H3,(H2,19,20,23)
InChIKeyGIGKWSVTEILACK-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.06
Rot. Bonds9

About 1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea

1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea (PubChem CID 111499054) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea
PubChem CID111499054
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea
SMILESCCC(CC)(CCO)CNC(=O)Nc1cccc(CN(C)C)c1
InChIInChI=1S/C18H31N3O2/c1-5-18(6-2,10-11-22)14-19-17(23)20-16-9-7-8-15(12-16)13-21(3)4/h7-9,12,22H,5-6,10-11,13-14H2,1-4H3,(H2,19,20,23)
InChIKeyGIGKWSVTEILACK-UHFFFAOYSA-N
XLogP3.06
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxy-2,5-dimethylhexyl)urea
CID 111450164
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxypropyl)urea
CID 47202587
1-[3-[(dimethylamino)methyl]phenyl]-3-(3-ethyl-2-hydroxypentyl)urea
CID 111115089
N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide
CID 95168016
1-[3-[(dimethylamino)methyl]phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 47202599
1-(3-chlorophenyl)-3-[2-ethyl-2-(hydroxymethyl)butyl]urea
CID 103842379
1-[3-[(dimethylamino)methyl]phenyl]-3-[2-(4-hydroxyphenyl)ethyl]urea
CID 48798165
1-(2,2-diethyl-4-hydroxybutyl)-3-(1H-indol-5-yl)urea
CID 111521138
(2S)-2-amino-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 61145682
N-[3-[[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111716439
4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid
CID 54173782
N-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-2-methylpropanamide
CID 113233308

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea (CID 111499054) is 1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea is CCC(CC)(CCO)CNC(=O)Nc1cccc(CN(C)C)c1.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea?
The InChIKey is GIGKWSVTEILACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-5-18(6-2,10-11-22)14-19-17(23)20-16-9-7-8-15(12-16)13-21(3)4/h7-9,12,22H,5-6,10-11,13-14H2,1-4H3,(H2,19,20,23).
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea?
1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea has a molecular weight of 321.46 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-[3-[(dimethylamino)methyl]phenyl]urea is sourced from PubChem (CID 111499054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).