[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea

C15H23N5O — CID 168532117

IUPAC[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
SMILESCCN1CCN(Cc2cccc(C=NNC(N)=O)c2)CC1
InChIInChI=1S/C15H23N5O/c1-2-19-6-8-20(9-7-19)12-14-5-3-4-13(10-14)11-17-18-15(16)21/h3-5,10-11H,2,6-9,12H2,1H3,(H3,16,18,21)
InChIKeyALBCMJOJRGJMDD-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.83
Rot. Bonds5

About [[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea

[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea (PubChem CID 168532117) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is [[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
PubChem CID168532117
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
SMILESCCN1CCN(Cc2cccc(C=NNC(N)=O)c2)CC1
InChIInChI=1S/C15H23N5O/c1-2-19-6-8-20(9-7-19)12-14-5-3-4-13(10-14)11-17-18-15(16)21/h3-5,10-11H,2,6-9,12H2,1H3,(H3,16,18,21)
InChIKeyALBCMJOJRGJMDD-UHFFFAOYSA-N
XLogP0.83
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
CID 168536231
[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532010
[[3-[[di(propan-2-yl)amino]methyl]phenyl]methylideneamino]urea
CID 168532138
[[3-(cyanomethyl)phenyl]methylideneamino]urea
CID 168534094
2-(4-ethylpiperazin-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 5331709
[[3-(propan-2-yloxymethyl)phenyl]methylideneamino]urea
CID 168532038
[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea
CID 168533820
[[3-(butoxymethyl)phenyl]methylideneamino]urea
CID 168532062
2-(4-benzylpiperazin-1-yl)-N-[(3-methylphenyl)methylideneamino]acetamide
CID 3714192
N-(benzylideneamino)-2-(4-ethylpiperazin-1-yl)acetamide
CID 791586
[[3-(cyclohexyloxymethyl)phenyl]methylideneamino]urea
CID 168532047
tert-butyl 4-[[4-[(carbamoylhydrazinylidene)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 168533775

Frequently Asked Questions

What is the IUPAC name of [[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea?
The IUPAC name of [[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea (CID 168532117) is [[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea?
The canonical SMILES for [[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea is CCN1CCN(Cc2cccc(C=NNC(N)=O)c2)CC1.
What is the InChIKey of [[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea?
The InChIKey is ALBCMJOJRGJMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-2-19-6-8-20(9-7-19)12-14-5-3-4-13(10-14)11-17-18-15(16)21/h3-5,10-11H,2,6-9,12H2,1H3,(H3,16,18,21).
What are the key properties of [[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea?
[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea has a molecular weight of 289.38 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea is sourced from PubChem (CID 168532117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).