2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile

C19H29N3 — CID 145394787

IUPAC2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C(/C=C\C(=C)N1CCCC1)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C19H29N3/c1-17(6-7-18(2)22-12-4-5-13-22)16-21-14-9-19(3,8-11-20)10-15-21/h6-7H,1-2,4-5,8-10,12-16H2,3H3/b7-6-
InChIKeyHWRJJJFBYOEAPH-SREVYHEPSA-N
MW299.46 g/mol
LogP3.72
Rot. Bonds6

About 2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile

2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile (PubChem CID 145394787) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile
PubChem CID145394787
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C(/C=C\C(=C)N1CCCC1)CN1CCC(C)(CC#N)CC1
InChIInChI=1S/C19H29N3/c1-17(6-7-18(2)22-12-4-5-13-22)16-21-14-9-19(3,8-11-20)10-15-21/h6-7H,1-2,4-5,8-10,12-16H2,3H3/b7-6-
InChIKeyHWRJJJFBYOEAPH-SREVYHEPSA-N
XLogP3.72
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile (CID 145394787) is 2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile is C=C(/C=C\C(=C)N1CCCC1)CN1CCC(C)(CC#N)CC1.
What is the InChIKey of 2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The InChIKey is HWRJJJFBYOEAPH-SREVYHEPSA-N. The full InChI is InChI=1S/C19H29N3/c1-17(6-7-18(2)22-12-4-5-13-22)16-21-14-9-19(3,8-11-20)10-15-21/h6-7H,1-2,4-5,8-10,12-16H2,3H3/b7-6-.
What are the key properties of 2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile has a molecular weight of 299.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).