3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine

C18H28N4 — CID 134172432

IUPAC3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine
SMILESC=N/C(=C\N=C1\C=C(C)C(C)=CC1)N1CCNC(C(C)C)C1
InChIInChI=1S/C18H28N4/c1-13(2)17-12-22(9-8-20-17)18(19-5)11-21-16-7-6-14(3)15(4)10-16/h6,10-11,13,17,20H,5,7-9,12H2,1-4H3/b18-11+,21-16+
InChIKeyVGSMSRDJFSRTMA-SVIZBMQPSA-N
MW300.45 g/mol
LogP3.15
Rot. Bonds4

About 3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine

3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine (PubChem CID 134172432) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine
PubChem CID134172432
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine
SMILESC=N/C(=C\N=C1\C=C(C)C(C)=CC1)N1CCNC(C(C)C)C1
InChIInChI=1S/C18H28N4/c1-13(2)17-12-22(9-8-20-17)18(19-5)11-21-16-7-6-14(3)15(4)10-16/h6,10-11,13,17,20H,5,7-9,12H2,1-4H3/b18-11+,21-16+
InChIKeyVGSMSRDJFSRTMA-SVIZBMQPSA-N
XLogP3.15
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine?
The IUPAC name of 3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine (CID 134172432) is 3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine?
The canonical SMILES for 3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine is C=N/C(=C\N=C1\C=C(C)C(C)=CC1)N1CCNC(C(C)C)C1.
What is the InChIKey of 3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine?
The InChIKey is VGSMSRDJFSRTMA-SVIZBMQPSA-N. The full InChI is InChI=1S/C18H28N4/c1-13(2)17-12-22(9-8-20-17)18(19-5)11-21-16-7-6-14(3)15(4)10-16/h6,10-11,13,17,20H,5,7-9,12H2,1-4H3/b18-11+,21-16+.
What are the key properties of 3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine?
3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine has a molecular weight of 300.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(Z)-2-(methylideneamino)-2-(3-propan-2-ylpiperazin-1-yl)ethenyl]cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 134172432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).