[4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine

C21H29N3 — CID 130183127

IUPAC[4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine
SMILES[H]/N=C/C1=CC=C(C(=C)C2=C(N=C)C(CCC)CN(C(=C)C)C2)CC1
InChIInChI=1S/C21H29N3/c1-6-7-19-13-24(15(2)3)14-20(21(19)23-5)16(4)18-10-8-17(12-22)9-11-18/h8,10,12,19,22H,2,4-7,9,11,13-14H2,1,3H3/b22-12+
InChIKeyPQQFPDKFLSDJPT-WSDLNYQXSA-N
MW323.48 g/mol
LogP5.06
Rot. Bonds7

About [4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine

[4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine (PubChem CID 130183127) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is [4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine.

Molecular Properties

Compound Name[4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine
PubChem CID130183127
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name[4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine
SMILES[H]/N=C/C1=CC=C(C(=C)C2=C(N=C)C(CCC)CN(C(=C)C)C2)CC1
InChIInChI=1S/C21H29N3/c1-6-7-19-13-24(15(2)3)14-20(21(19)23-5)16(4)18-10-8-17(12-22)9-11-18/h8,10,12,19,22H,2,4-7,9,11,13-14H2,1,3H3/b22-12+
InChIKeyPQQFPDKFLSDJPT-WSDLNYQXSA-N
XLogP5.06
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine?
The IUPAC name of [4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine (CID 130183127) is [4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine.
What is the SMILES notation for [4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine?
The canonical SMILES for [4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine is [H]/N=C/C1=CC=C(C(=C)C2=C(N=C)C(CCC)CN(C(=C)C)C2)CC1.
What is the InChIKey of [4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine?
The InChIKey is PQQFPDKFLSDJPT-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H29N3/c1-6-7-19-13-24(15(2)3)14-20(21(19)23-5)16(4)18-10-8-17(12-22)9-11-18/h8,10,12,19,22H,2,4-7,9,11,13-14H2,1,3H3/b22-12+.
What are the key properties of [4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine?
[4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine has a molecular weight of 323.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(methylideneamino)-1-prop-1-en-2-yl-3-propyl-3,6-dihydro-2H-pyridin-5-yl]ethenyl]cyclohexa-1,3-dien-1-yl]methanimine is sourced from PubChem (CID 130183127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).