1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea

C19H30N4O2 — CID 111630138

IUPAC1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccccc2NC(=O)NC2CCCCC2CO)CC1
InChIInChI=1S/C19H30N4O2/c1-22-10-12-23(13-11-22)18-9-5-4-8-17(18)21-19(25)20-16-7-3-2-6-15(16)14-24/h4-5,8-9,15-16,24H,2-3,6-7,10-14H2,1H3,(H2,20,21,25)
InChIKeyRVROXPFWJWMPNK-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.11
Rot. Bonds4

About 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea

1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 111630138) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID111630138
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Name1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccccc2NC(=O)NC2CCCCC2CO)CC1
InChIInChI=1S/C19H30N4O2/c1-22-10-12-23(13-11-22)18-9-5-4-8-17(18)21-19(25)20-16-7-3-2-6-15(16)14-24/h4-5,8-9,15-16,24H,2-3,6-7,10-14H2,1H3,(H2,20,21,25)
InChIKeyRVROXPFWJWMPNK-UHFFFAOYSA-N
XLogP2.11
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohex-2-en-1-yl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 71920717
1-(2-cyclopentyl-2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 111425534
1-(3-bromo-2-methylphenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111636925
1-[(1-hydroxycyclopentyl)methyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 110907910
1-[2-(4-methylpiperazin-1-yl)phenyl]-3-phenylurea
CID 41430695
1-(2,4-dimethylphenyl)-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 96569546
1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea
CID 171547125
1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 111630126
1-cyclopropyl-1-(4-hydroxybutyl)-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 111722525
1-[2-(hydroxymethyl)cyclohexyl]-3-(1-phenylpiperidin-3-yl)urea
CID 111631043
1-[(2-ethylphenyl)methyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111631134
1-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-3-(3-methyl-4-pyridinyl)urea
CID 97331929

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea (CID 111630138) is 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea is CN1CCN(c2ccccc2NC(=O)NC2CCCCC2CO)CC1.
What is the InChIKey of 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is RVROXPFWJWMPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-22-10-12-23(13-11-22)18-9-5-4-8-17(18)21-19(25)20-16-7-3-2-6-15(16)14-24/h4-5,8-9,15-16,24H,2-3,6-7,10-14H2,1H3,(H2,20,21,25).
What are the key properties of 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea?
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 346.47 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 111630138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).