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

C18H31N3O2 — CID 111120995

IUPAC1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C18H31N3O2/c1-6-14(2)18(3,23)13-20-17(22)19-11-15-8-7-9-16(10-15)12-21(4)5/h7-10,14,23H,6,11-13H2,1-5H3,(H2,19,20,22)
InChIKeyLRPQRGIWMZTQEM-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.34
Rot. Bonds8

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

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea (PubChem CID 111120995) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
PubChem CID111120995
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
SMILESCCC(C)C(C)(O)CNC(=O)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C18H31N3O2/c1-6-14(2)18(3,23)13-20-17(22)19-11-15-8-7-9-16(10-15)12-21(4)5/h7-10,14,23H,6,11-13H2,1-5H3,(H2,19,20,22)
InChIKeyLRPQRGIWMZTQEM-UHFFFAOYSA-N
XLogP2.34
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120865
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111464717
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
1-(2-hydroxy-2,3-dimethylbutyl)-3-[(3-methylphenyl)methyl]urea
CID 111120935
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111504775
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111121249
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]urea
CID 111335806
1-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119842475
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111121213
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride
CID 119842529
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)urea
CID 111334531
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea
CID 111120929

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea (CID 111120995) is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea is CCC(C)C(C)(O)CNC(=O)NCc1cccc(CN(C)C)c1.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
The InChIKey is LRPQRGIWMZTQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-6-14(2)18(3,23)13-20-17(22)19-11-15-8-7-9-16(10-15)12-21(4)5/h7-10,14,23H,6,11-13H2,1-5H3,(H2,19,20,22).
What are the key properties of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea?
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea has a molecular weight of 321.46 g/mol, XLogP of 2.34, 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-(2-hydroxy-2,3-dimethylpentyl)urea is sourced from PubChem (CID 111120995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).