1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea

C16H27N3O2 — CID 111504775

IUPAC1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C16H27N3O2/c1-13(7-8-20)10-17-16(21)18-11-14-5-4-6-15(9-14)12-19(2)3/h4-6,9,13,20H,7-8,10-12H2,1-3H3,(H2,17,18,21)
InChIKeyXUWBGAMHTAZNNO-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.57
Rot. Bonds8

About 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea (PubChem CID 111504775) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea
PubChem CID111504775
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C16H27N3O2/c1-13(7-8-20)10-17-16(21)18-11-14-5-4-6-15(9-14)12-19(2)3/h4-6,9,13,20H,7-8,10-12H2,1-3H3,(H2,17,18,21)
InChIKeyXUWBGAMHTAZNNO-UHFFFAOYSA-N
XLogP1.57
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2-methylbutyl)-3-(thiophen-3-ylmethyl)urea
CID 111504571
1-[(4-chlorophenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111487017
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111464717
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120995
1-(furan-2-ylmethyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111470946
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride
CID 119842529
1-[(4-ethoxy-3-methylphenyl)methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111506228
1-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119842475
5-(benzylcarbamoylamino)-4-methylpentanoic acid
CID 82689403
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxypropyl)urea
CID 47202587
1-[(3-fluorophenyl)methyl]-3-(2-hydroxypropyl)urea
CID 117235352
1-[(3-methylphenyl)methyl]-3-(2-methylpropyl)urea
CID 47159778

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea (CID 111504775) is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea is CC(CCO)CNC(=O)NCc1cccc(CN(C)C)c1.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea?
The InChIKey is XUWBGAMHTAZNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-13(7-8-20)10-17-16(21)18-11-14-5-4-6-15(9-14)12-19(2)3/h4-6,9,13,20H,7-8,10-12H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea?
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea has a molecular weight of 293.41 g/mol, XLogP of 1.57, 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]methyl]-3-(4-hydroxy-2-methylbutyl)urea is sourced from PubChem (CID 111504775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).