1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea

C19H32N4O2 — CID 119051837

IUPAC1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESCc1cc(C)cc(C(O)CNC(=O)NC(C)CN2CCN(C)CC2)c1
InChIInChI=1S/C19H32N4O2/c1-14-9-15(2)11-17(10-14)18(24)12-20-19(25)21-16(3)13-23-7-5-22(4)6-8-23/h9-11,16,18,24H,5-8,12-13H2,1-4H3,(H2,20,21,25)
InChIKeyOGDAOEYQLLHKSH-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.27
Rot. Bonds6

About 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea

1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea (PubChem CID 119051837) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea
PubChem CID119051837
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea
SMILESCc1cc(C)cc(C(O)CNC(=O)NC(C)CN2CCN(C)CC2)c1
InChIInChI=1S/C19H32N4O2/c1-14-9-15(2)11-17(10-14)18(24)12-20-19(25)21-16(3)13-23-7-5-22(4)6-8-23/h9-11,16,18,24H,5-8,12-13H2,1-4H3,(H2,20,21,25)
InChIKeyOGDAOEYQLLHKSH-UHFFFAOYSA-N
XLogP1.27
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 75369977
1-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(4-methylsulfanylphenyl)methyl]urea
CID 95759922
1-(3-chloro-4-methylphenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95313168
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 111476069
1-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95759822
1-[1-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441038
1-[(2S)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(2S)-2-methyl-3-(2-methylimidazol-1-yl)propyl]urea
CID 124846701
1-[(3-cyanophenyl)methyl]-3-[(2S)-2-methyl-3-(4-methylpiperazin-1-yl)propyl]urea
CID 96520093
1-(4-cyanophenyl)-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 95313273
1-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]-3-[(3-phenylcyclobutyl)methyl]urea
CID 124872768
1-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[(1S)-1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 124855445
1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea
CID 86886133

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea (CID 119051837) is 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea is Cc1cc(C)cc(C(O)CNC(=O)NC(C)CN2CCN(C)CC2)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
The InChIKey is OGDAOEYQLLHKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-14-9-15(2)11-17(10-14)18(24)12-20-19(25)21-16(3)13-23-7-5-22(4)6-8-23/h9-11,16,18,24H,5-8,12-13H2,1-4H3,(H2,20,21,25).
What are the key properties of 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea?
1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea has a molecular weight of 348.49 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 119051837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).