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

C20H26N4O — CID 108888081

IUPAC1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
SMILESCN1CCN(c2ccc(NC(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C20H26N4O/c1-23-13-15-24(16-14-23)19-9-7-18(8-10-19)22-20(25)21-12-11-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H2,21,22,25)
InChIKeyLYGKIVOXOUIJAP-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.80
Rot. Bonds5

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

1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea (PubChem CID 108888081) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
PubChem CID108888081
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
SMILESCN1CCN(c2ccc(NC(=O)NCCc3ccccc3)cc2)CC1
InChIInChI=1S/C20H26N4O/c1-23-13-15-24(16-14-23)19-9-7-18(8-10-19)22-20(25)21-12-11-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H2,21,22,25)
InChIKeyLYGKIVOXOUIJAP-UHFFFAOYSA-N
XLogP2.80
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108902143
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-N'-(2-phenylethyl)oxamide
CID 16891850
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-oxobutyl)urea
CID 108895148
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-phenylpropylamino)propanamide
CID 109030984
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(phenoxymethyl)urea
CID 108888941
N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 110601100
1-[(3-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108898186
1-(2-cyclohexylethyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108888595
1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108900783
N-[2-(4-fluorophenyl)ethyl]-N'-[4-(4-methylpiperazin-1-yl)phenyl]propanediamide
CID 108948472
1-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 108899107
N'-[4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-5-yl]phenyl]-N-(2-phenylethyl)butanediamide
CID 11706503

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea (CID 108888081) is 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea is CN1CCN(c2ccc(NC(=O)NCCc3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea?
The InChIKey is LYGKIVOXOUIJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-23-13-15-24(16-14-23)19-9-7-18(8-10-19)22-20(25)21-12-11-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H2,21,22,25).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea?
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea has a molecular weight of 338.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 108888081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).