N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine

C20H27N3 — CID 123841838

IUPACN-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine
SMILESC=C(C)C=CC(=CC)C/N=C1\C(C)CCC(C)=C2C=NC=CN21
InChIInChI=1S/C20H27N3/c1-6-18(10-7-15(2)3)13-22-20-17(5)9-8-16(4)19-14-21-11-12-23(19)20/h6-7,10-12,14,17H,2,8-9,13H2,1,3-5H3/b10-7?,18-6?,22-20+
InChIKeyNVJKXEYHORHTFE-MSRKVWNRSA-N
MW309.46 g/mol
LogP5.03
Rot. Bonds4

About N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine

N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine (PubChem CID 123841838) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine.

Molecular Properties

Compound NameN-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine
PubChem CID123841838
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC NameN-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine
SMILESC=C(C)C=CC(=CC)C/N=C1\C(C)CCC(C)=C2C=NC=CN21
InChIInChI=1S/C20H27N3/c1-6-18(10-7-15(2)3)13-22-20-17(5)9-8-16(4)19-14-21-11-12-23(19)20/h6-7,10-12,14,17H,2,8-9,13H2,1,3-5H3/b10-7?,18-6?,22-20+
InChIKeyNVJKXEYHORHTFE-MSRKVWNRSA-N
XLogP5.03
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine?
The IUPAC name of N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine (CID 123841838) is N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine.
What is the SMILES notation for N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine?
The canonical SMILES for N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine is C=C(C)C=CC(=CC)C/N=C1\C(C)CCC(C)=C2C=NC=CN21.
What is the InChIKey of N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine?
The InChIKey is NVJKXEYHORHTFE-MSRKVWNRSA-N. The full InChI is InChI=1S/C20H27N3/c1-6-18(10-7-15(2)3)13-22-20-17(5)9-8-16(4)19-14-21-11-12-23(19)20/h6-7,10-12,14,17H,2,8-9,13H2,1,3-5H3/b10-7?,18-6?,22-20+.
What are the key properties of N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine?
N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine has a molecular weight of 309.46 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine is sourced from PubChem (CID 123841838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).