(3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea

C14H20N4O — CID 58852088

IUPAC(3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea
SMILESCN(C)C(=O)/N=C(\c1ccccc1)N1CCNCC1
InChIInChI=1S/C14H20N4O/c1-17(2)14(19)16-13(12-6-4-3-5-7-12)18-10-8-15-9-11-18/h3-7,15H,8-11H2,1-2H3/b16-13+
InChIKeySEKOOKSZJKZEOF-DTQAZKPQSA-N
MW260.34 g/mol
LogP1.02
Rot. Bonds1

About (3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea

(3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea (PubChem CID 58852088) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is (3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea.

Molecular Properties

Compound Name(3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea
PubChem CID58852088
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name(3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea
SMILESCN(C)C(=O)/N=C(\c1ccccc1)N1CCNCC1
InChIInChI=1S/C14H20N4O/c1-17(2)14(19)16-13(12-6-4-3-5-7-12)18-10-8-15-9-11-18/h3-7,15H,8-11H2,1-2H3/b16-13+
InChIKeySEKOOKSZJKZEOF-DTQAZKPQSA-N
XLogP1.02
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea?
The IUPAC name of (3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea (CID 58852088) is (3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea.
What is the SMILES notation for (3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea?
The canonical SMILES for (3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea is CN(C)C(=O)/N=C(\c1ccccc1)N1CCNCC1.
What is the InChIKey of (3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea?
The InChIKey is SEKOOKSZJKZEOF-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H20N4O/c1-17(2)14(19)16-13(12-6-4-3-5-7-12)18-10-8-15-9-11-18/h3-7,15H,8-11H2,1-2H3/b16-13+.
What are the key properties of (3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea?
(3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea has a molecular weight of 260.34 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1,1-dimethyl-3-[phenyl(piperazin-1-yl)methylidene]urea is sourced from PubChem (CID 58852088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).