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

C19H24N4O2 — CID 108888941

IUPAC1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea
SMILESCN1CCN(c2ccc(NC(=O)NCOc3ccccc3)cc2)CC1
InChIInChI=1S/C19H24N4O2/c1-22-11-13-23(14-12-22)17-9-7-16(8-10-17)21-19(24)20-15-25-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H2,20,21,24)
InChIKeyJDBXIOOOMRWJOR-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.60
Rot. Bonds5

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

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea (PubChem CID 108888941) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea
PubChem CID108888941
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea
SMILESCN1CCN(c2ccc(NC(=O)NCOc3ccccc3)cc2)CC1
InChIInChI=1S/C19H24N4O2/c1-22-11-13-23(14-12-22)17-9-7-16(8-10-17)21-19(24)20-15-25-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H2,20,21,24)
InChIKeyJDBXIOOOMRWJOR-UHFFFAOYSA-N
XLogP2.60
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-[(4-propylphenoxy)methyl]urea
CID 108879544
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
phenyl N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 4552577
1-(4-acetylphenyl)-3-(phenoxymethyl)urea
CID 108888840
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 112974032
1-(3-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 48740743
1-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 2768327
4-(4-fluorophenyl)-N-(phenoxymethyl)piperazine-1-carboxamide
CID 108888836
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 108989553
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 110601100

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea (CID 108888941) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea is CN1CCN(c2ccc(NC(=O)NCOc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea?
The InChIKey is JDBXIOOOMRWJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-22-11-13-23(14-12-22)17-9-7-16(8-10-17)21-19(24)20-15-25-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H2,20,21,24).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea?
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea has a molecular weight of 340.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea is sourced from PubChem (CID 108888941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).