1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea

C21H34N4O2 — CID 119061874

IUPAC1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea
SMILESCN1CCN(C2(CNC(=O)N(C)Cc3cccc(O)c3)CCCCC2)CC1
InChIInChI=1S/C21H34N4O2/c1-23-11-13-25(14-12-23)21(9-4-3-5-10-21)17-22-20(27)24(2)16-18-7-6-8-19(26)15-18/h6-8,15,26H,3-5,9-14,16-17H2,1-2H3,(H,22,27)
InChIKeyABACQZNEYFTKLX-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.48
Rot. Bonds5

About 1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea

1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea (PubChem CID 119061874) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea
PubChem CID119061874
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea
SMILESCN1CCN(C2(CNC(=O)N(C)Cc3cccc(O)c3)CCCCC2)CC1
InChIInChI=1S/C21H34N4O2/c1-23-11-13-25(14-12-23)21(9-4-3-5-10-21)17-22-20(27)24(2)16-18-7-6-8-19(26)15-18/h6-8,15,26H,3-5,9-14,16-17H2,1-2H3,(H,22,27)
InChIKeyABACQZNEYFTKLX-UHFFFAOYSA-N
XLogP2.48
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea with MolForge

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Related Compounds

1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea
CID 86999564
1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 125443735
2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid
CID 65243007
N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 74241532
1-methyl-1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]urea
CID 119072646
1-[2-[(3-hydroxyphenyl)methyl-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60951395
N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]-3-pyridin-4-ylbenzamide
CID 118793572
N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
CID 61150384
N-[(3-hydroxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 63143386
3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]phenol
CID 28622087
2-[(4-ethylphenyl)methyl-methylamino]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 18087679
N-[[1-(4-ethylpiperazin-1-yl)cyclohexyl]methyl]thiophene-2-carboxamide
CID 35672039

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea?
The IUPAC name of 1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea (CID 119061874) is 1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea.
What is the SMILES notation for 1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea?
The canonical SMILES for 1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea is CN1CCN(C2(CNC(=O)N(C)Cc3cccc(O)c3)CCCCC2)CC1.
What is the InChIKey of 1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea?
The InChIKey is ABACQZNEYFTKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-23-11-13-25(14-12-23)21(9-4-3-5-10-21)17-22-20(27)24(2)16-18-7-6-8-19(26)15-18/h6-8,15,26H,3-5,9-14,16-17H2,1-2H3,(H,22,27).
What are the key properties of 1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea?
1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea has a molecular weight of 374.53 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxyphenyl)methyl]-1-methyl-3-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]urea is sourced from PubChem (CID 119061874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).