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

C18H31N3O2 — CID 111464717

IUPAC1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C18H31N3O2/c1-14(22)10-18(2,3)13-20-17(23)19-11-15-7-6-8-16(9-15)12-21(4)5/h6-9,14,22H,10-13H2,1-5H3,(H2,19,20,23)
InChIKeyQLSFZPYVJLXCJR-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.34
Rot. Bonds8

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

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111464717) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111464717
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)NCc1cccc(CN(C)C)c1
InChIInChI=1S/C18H31N3O2/c1-14(22)10-18(2,3)13-20-17(23)19-11-15-7-6-8-16(9-15)12-21(4)5/h6-9,14,22H,10-13H2,1-5H3,(H2,19,20,23)
InChIKeyQLSFZPYVJLXCJR-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 ≤ 500321.47
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-2,2-dimethylpentyl)-3-[(3-methylphenyl)methyl]urea
CID 111479334
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120995
1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea
CID 97218930
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111504775
1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111478872
1-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119842475
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methylbutanamide;dihydrochloride
CID 119842529
1-[3-[(dimethylamino)methyl]phenyl]-3-(2-hydroxypropyl)urea
CID 47202587
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-propan-2-ylphenyl)urea
CID 111473397
1-(4-hydroxy-2,2-dimethylpentyl)-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]urea
CID 111506338
1-[3-(ethoxymethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474442
1-[(3-fluorophenyl)methyl]-3-(2-hydroxypropyl)urea
CID 117235352

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111464717) is 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)NCc1cccc(CN(C)C)c1.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is QLSFZPYVJLXCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14(22)10-18(2,3)13-20-17(23)19-11-15-7-6-8-16(9-15)12-21(4)5/h6-9,14,22H,10-13H2,1-5H3,(H2,19,20,23).
What are the key properties of 1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 321.47 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-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111464717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).