1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C12H19N5O — CID 2768327

IUPAC1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)NN)cc2)CC1
InChIInChI=1S/C12H19N5O/c1-16-6-8-17(9-7-16)11-4-2-10(3-5-11)14-12(18)15-13/h2-5H,6-9,13H2,1H3,(H2,14,15,18)
InChIKeyNQZMCWJRFRJSPC-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.43
Rot. Bonds2

About 1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 2768327) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID2768327
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)NN)cc2)CC1
InChIInChI=1S/C12H19N5O/c1-16-6-8-17(9-7-16)11-4-2-10(3-5-11)14-12(18)15-13/h2-5H,6-9,13H2,1H3,(H2,14,15,18)
InChIKeyNQZMCWJRFRJSPC-UHFFFAOYSA-N
XLogP0.43
TPSA73.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108992269
1-(4-tert-butylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 58441741
1-(2,6-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108991406
2-hydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 83768240
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148
methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
CID 4900081
1-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108866230
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
CID 48759640
N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide
CID 108991074
4-amino-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 22692234
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(1,2-oxazol-5-yl)urea
CID 108814112

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 2768327) is 1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is CN1CCN(c2ccc(NC(=O)NN)cc2)CC1.
What is the InChIKey of 1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is NQZMCWJRFRJSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-16-6-8-17(9-7-16)11-4-2-10(3-5-11)14-12(18)15-13/h2-5H,6-9,13H2,1H3,(H2,14,15,18).
What are the key properties of 1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 249.32 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 2768327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).