2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene

C27H51N3 — CID 145394563

IUPAC2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene
SMILESC=C(/C=C\C(=C)N(C)CCCC)CN1CCC(C)(CC#N)CC1.C=CC.CC.CC
InChIInChI=1S/C20H33N3.C3H6.2C2H6/c1-6-7-14-22(5)19(3)9-8-18(2)17-23-15-11-20(4,10-13-21)12-16-23;1-3-2;2*1-2/h8-9H,2-3,6-7,10-12,14-17H2,1,4-5H3;3H,1H2,2H3;2*1-2H3/b9-8-;;;
InChIKeyJUZWADALKXLMAJ-DQNNFYOXSA-N
MW417.73 g/mol
LogP7.60
Rot. Bonds9

About 2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene

2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene (PubChem CID 145394563) has the molecular formula C27H51N3 and a molecular weight of 417.73 g/mol. Its IUPAC name is 2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene.

Molecular Properties

Compound Name2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene
PubChem CID145394563
Molecular FormulaC27H51N3
Molecular Weight417.73 g/mol
Exact Mass417.41
IUPAC Name2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene
SMILESC=C(/C=C\C(=C)N(C)CCCC)CN1CCC(C)(CC#N)CC1.C=CC.CC.CC
InChIInChI=1S/C20H33N3.C3H6.2C2H6/c1-6-7-14-22(5)19(3)9-8-18(2)17-23-15-11-20(4,10-13-21)12-16-23;1-3-2;2*1-2/h8-9H,2-3,6-7,10-12,14-17H2,1,4-5H3;3H,1H2,2H3;2*1-2H3/b9-8-;;;
InChIKeyJUZWADALKXLMAJ-DQNNFYOXSA-N
XLogP7.60
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.73
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394495
2-[1-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394517
ethane;2-[4-methyl-1-[(3Z,7Z)-2,5,6-trimethylidene-9-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
CID 145394873
ethane;2-[4-methyl-1-[(3Z,7E)-2,5,6-trimethylidene-8-(trifluoromethyl)deca-3,7,9-trienyl]piperidin-4-yl]acetonitrile
CID 145395219
2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394496
2-[1-[(3E)-4-fluoro-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394629
2-[1-[(3E,7Z)-4-fluoro-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145395029
1-Methyl-4-piperidin-1-ylcyclohexa-2,4-diene-1-carbonitrile
CID 118944743
1-ethyl-4-(1-methyl-2H-pyridin-2-yl)piperidine-4-carbonitrile
CID 123180651
4-[5-(Dimethylamino)penta-2,4-dienyl]-1-ethylpiperidine-4-carbonitrile
CID 123618379
1-Methyl-2-(piperidin-1-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile
CID 123661461
4-(1,4-dimethyl-2H-pyridin-2-yl)-1-ethylpiperidine-4-carbonitrile
CID 123853949

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene?
The IUPAC name of 2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene (CID 145394563) is 2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene.
What is the SMILES notation for 2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene?
The canonical SMILES for 2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene is C=C(/C=C\C(=C)N(C)CCCC)CN1CCC(C)(CC#N)CC1.C=CC.CC.CC.
What is the InChIKey of 2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene?
The InChIKey is JUZWADALKXLMAJ-DQNNFYOXSA-N. The full InChI is InChI=1S/C20H33N3.C3H6.2C2H6/c1-6-7-14-22(5)19(3)9-8-18(2)17-23-15-11-20(4,10-13-21)12-16-23;1-3-2;2*1-2/h8-9H,2-3,6-7,10-12,14-17H2,1,4-5H3;3H,1H2,2H3;2*1-2H3/b9-8-;;;.
What are the key properties of 2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene?
2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene has a molecular weight of 417.73 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3Z)-5-[butyl(methyl)amino]-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane;prop-1-ene is sourced from PubChem (CID 145394563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).