1-benzyl-3-(4-methylpiperazin-1-yl)urea

C13H20N4O — CID 107653207

IUPAC1-benzyl-3-(4-methylpiperazin-1-yl)urea
SMILESCN1CCN(NC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C13H20N4O/c1-16-7-9-17(10-8-16)15-13(18)14-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,14,15,18)
InChIKeyMAPVEWMTWHHGNA-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.65
Rot. Bonds3

About 1-benzyl-3-(4-methylpiperazin-1-yl)urea

1-benzyl-3-(4-methylpiperazin-1-yl)urea (PubChem CID 107653207) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-benzyl-3-(4-methylpiperazin-1-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-methylpiperazin-1-yl)urea
PubChem CID107653207
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-benzyl-3-(4-methylpiperazin-1-yl)urea
SMILESCN1CCN(NC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C13H20N4O/c1-16-7-9-17(10-8-16)15-13(18)14-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,14,15,18)
InChIKeyMAPVEWMTWHHGNA-UHFFFAOYSA-N
XLogP0.65
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(4-methylpiperazin-1-yl)thiourea
CID 3938242
1-benzyl-3-morpholin-4-ylurea
CID 107653208
5-[[(4-methylpiperazin-1-yl)carbamoylamino]methyl]pyridine-2-carboxylic acid
CID 83017675
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
(2S)-N-(benzylcarbamoyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 9250096
2-[(4-methylpiperazin-1-yl)carbamoylamino]acetic acid
CID 83020661
1-(benzylcarbamoylamino)pyrrole-2-carboxylic acid
CID 118085107
2-amino-N-(4-methylpiperazin-1-yl)-3-phenylpropanamide
CID 83015503
N-[(4-chlorophenyl)methyl]-N'-(4-methylpiperazin-1-yl)oxamide
CID 44995846
2-(2-hydroxyphenyl)-N-(4-methylpiperazin-1-yl)acetamide
CID 83016661
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
1-benzyl-3-methylurea;ethane
CID 90763782

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methylpiperazin-1-yl)urea?
The IUPAC name of 1-benzyl-3-(4-methylpiperazin-1-yl)urea (CID 107653207) is 1-benzyl-3-(4-methylpiperazin-1-yl)urea.
What is the SMILES notation for 1-benzyl-3-(4-methylpiperazin-1-yl)urea?
The canonical SMILES for 1-benzyl-3-(4-methylpiperazin-1-yl)urea is CN1CCN(NC(=O)NCc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-(4-methylpiperazin-1-yl)urea?
The InChIKey is MAPVEWMTWHHGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-16-7-9-17(10-8-16)15-13(18)14-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H2,14,15,18).
What are the key properties of 1-benzyl-3-(4-methylpiperazin-1-yl)urea?
1-benzyl-3-(4-methylpiperazin-1-yl)urea has a molecular weight of 248.33 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methylpiperazin-1-yl)urea is sourced from PubChem (CID 107653207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).