2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine

C21H30N4 — CID 130320468

IUPAC2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine
SMILES[H]/N=C/CC1=C(C)CC(N2CCN(C3=CC(C)=CCC3)CC2)C(C)=C=N1
InChIInChI=1S/C21H30N4/c1-16-5-4-6-19(13-16)24-9-11-25(12-10-24)21-14-17(2)20(7-8-22)23-15-18(21)3/h5,8,13,21-22H,4,6-7,9-12,14H2,1-3H3/b22-8+
InChIKeyKLZZEEIMSXAMFH-GZIVZEMBSA-N
MW338.50 g/mol
LogP3.93
Rot. Bonds4

About 2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine

2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine (PubChem CID 130320468) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine.

Molecular Properties

Compound Name2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine
PubChem CID130320468
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC Name2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine
SMILES[H]/N=C/CC1=C(C)CC(N2CCN(C3=CC(C)=CCC3)CC2)C(C)=C=N1
InChIInChI=1S/C21H30N4/c1-16-5-4-6-19(13-16)24-9-11-25(12-10-24)21-14-17(2)20(7-8-22)23-15-18(21)3/h5,8,13,21-22H,4,6-7,9-12,14H2,1-3H3/b22-8+
InChIKeyKLZZEEIMSXAMFH-GZIVZEMBSA-N
XLogP3.93
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.93
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 2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine?
The IUPAC name of 2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine (CID 130320468) is 2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine.
What is the SMILES notation for 2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine?
The canonical SMILES for 2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine is [H]/N=C/CC1=C(C)CC(N2CCN(C3=CC(C)=CCC3)CC2)C(C)=C=N1.
What is the InChIKey of 2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine?
The InChIKey is KLZZEEIMSXAMFH-GZIVZEMBSA-N. The full InChI is InChI=1S/C21H30N4/c1-16-5-4-6-19(13-16)24-9-11-25(12-10-24)21-14-17(2)20(7-8-22)23-15-18(21)3/h5,8,13,21-22H,4,6-7,9-12,14H2,1-3H3/b22-8+.
What are the key properties of 2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine?
2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine has a molecular weight of 338.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dimethyl-5-[4-(3-methylcyclohexa-1,3-dien-1-yl)piperazin-1-yl]-1-azacyclohepta-2,6,7-trien-2-yl]ethanimine is sourced from PubChem (CID 130320468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).