2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile

C19H27N3 — CID 145394533

IUPAC2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C(/C=C\C(=C)C(=C)/C=N/C)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C19H27N3/c1-16(6-7-17(2)18(3)14-21-5)15-22-12-9-19(4,8-11-20)10-13-22/h6-7,14H,1-3,8-10,12-13,15H2,4-5H3/b7-6-,21-14+
InChIKeyDCAZCMOLQSASPI-YZANPOPOSA-N
MW297.45 g/mol
LogP3.93
Rot. Bonds7

About 2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile

2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145394533) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145394533
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C(/C=C\C(=C)C(=C)/C=N/C)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C19H27N3/c1-16(6-7-17(2)18(3)14-21-5)15-22-12-9-19(4,8-11-20)10-13-22/h6-7,14H,1-3,8-10,12-13,15H2,4-5H3/b7-6-,21-14+
InChIKeyDCAZCMOLQSASPI-YZANPOPOSA-N
XLogP3.93
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145394533) is 2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile is C=C(/C=C\C(=C)C(=C)/C=N/C)CN1CCC(C)(CC#N)CC1.
What is the InChIKey of 2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is DCAZCMOLQSASPI-YZANPOPOSA-N. The full InChI is InChI=1S/C19H27N3/c1-16(6-7-17(2)18(3)14-21-5)15-22-12-9-19(4,8-11-20)10-13-22/h6-7,14H,1-3,8-10,12-13,15H2,4-5H3/b7-6-,21-14+.
What are the key properties of 2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 297.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3Z)-2,5-dimethylidene-6-(methyliminomethyl)hepta-3,6-dienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).