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

C25H36N4O — CID 86886133

IUPAC1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea
SMILESCC(C)C(CNC(=O)NC(CN1CCN(C)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H36N4O/c1-20(2)23(21-10-6-4-7-11-21)18-26-25(30)27-24(22-12-8-5-9-13-22)19-29-16-14-28(3)15-17-29/h4-13,20,23-24H,14-19H2,1-3H3,(H2,26,27,30)
InChIKeyYTLDVOWCJOHHMJ-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.71
Rot. Bonds8

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

1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea (PubChem CID 86886133) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea
PubChem CID86886133
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea
SMILESCC(C)C(CNC(=O)NC(CN1CCN(C)CC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H36N4O/c1-20(2)23(21-10-6-4-7-11-21)18-26-25(30)27-24(22-12-8-5-9-13-22)19-29-16-14-28(3)15-17-29/h4-13,20,23-24H,14-19H2,1-3H3,(H2,26,27,30)
InChIKeyYTLDVOWCJOHHMJ-UHFFFAOYSA-N
XLogP3.71
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(furan-2-yl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea
CID 86886356
N-[(1R)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 95267786
N-[(1R)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]hexanamide
CID 95149857
1-benzyl-3-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 51727871
1-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]urea
CID 86898935
1-(1-hydroxypropan-2-yl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 110892901
4-methyl-N-(3-methyl-2-phenylbutyl)piperazin-1-amine
CID 107876354
1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1R)-1-phenylethyl]urea
CID 94813321
3-amino-2-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-phenylpropanamide
CID 119902468
1-(2,2-dimethylpropyl)-3-(3-methyl-2-phenylbutyl)urea
CID 112840322
2,6-dimethyl-N-(3-methyl-2-phenylbutyl)morpholine-4-carboxamide
CID 86984625
N-[(1R)-1,2-diphenylethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 125175804

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea?
The IUPAC name of 1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea (CID 86886133) is 1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea.
What is the SMILES notation for 1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea?
The canonical SMILES for 1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea is CC(C)C(CNC(=O)NC(CN1CCN(C)CC1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea?
The InChIKey is YTLDVOWCJOHHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-20(2)23(21-10-6-4-7-11-21)18-26-25(30)27-24(22-12-8-5-9-13-22)19-29-16-14-28(3)15-17-29/h4-13,20,23-24H,14-19H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea?
1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea has a molecular weight of 408.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-phenylbutyl)-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea is sourced from PubChem (CID 86886133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).