1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea

C19H32N4O2 — CID 111111413

IUPAC1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCN(CC(O)CNC(=O)NCc2cccc(N(C)C)c2)CC1
InChIInChI=1S/C19H32N4O2/c1-15-7-9-23(10-8-15)14-18(24)13-21-19(25)20-12-16-5-4-6-17(11-16)22(2)3/h4-6,11,15,18,24H,7-10,12-14H2,1-3H3,(H2,20,21,25)
InChIKeyVTCNRTYFGQBGJX-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.64
Rot. Bonds7

About 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea

1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea (PubChem CID 111111413) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea
PubChem CID111111413
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCN(CC(O)CNC(=O)NCc2cccc(N(C)C)c2)CC1
InChIInChI=1S/C19H32N4O2/c1-15-7-9-23(10-8-15)14-18(24)13-21-19(25)20-12-16-5-4-6-17(11-16)22(2)3/h4-6,11,15,18,24H,7-10,12-14H2,1-3H3,(H2,20,21,25)
InChIKeyVTCNRTYFGQBGJX-UHFFFAOYSA-N
XLogP1.64
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 56785065
1-[[3-(dimethylamino)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 60607590
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-phenylbutanamide
CID 111112699
1-[2-(2-fluorophenyl)ethyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea
CID 111111368
1-butyl-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea
CID 56785064
1-butyl-3-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea
CID 95617929
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea
CID 111509367
1-[[3-(dimethylamino)phenyl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)urea
CID 60607645
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]propanamide
CID 111112773
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-6-methylpyridine-2-carboxamide
CID 111112729
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methylbenzamide
CID 111112795
4-acetyl-N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 111422376

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea (CID 111111413) is 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea is CC1CCN(CC(O)CNC(=O)NCc2cccc(N(C)C)c2)CC1.
What is the InChIKey of 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea?
The InChIKey is VTCNRTYFGQBGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-15-7-9-23(10-8-15)14-18(24)13-21-19(25)20-12-16-5-4-6-17(11-16)22(2)3/h4-6,11,15,18,24H,7-10,12-14H2,1-3H3,(H2,20,21,25).
What are the key properties of 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea?
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea has a molecular weight of 348.49 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 111111413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).