2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile

C21H30N2 — CID 143208795

IUPAC2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile
SMILESC=C/C(=C(NC(C#N)C1=CCCC=C1)\C(=C/C)C(C)C)C(C)C
InChIInChI=1S/C21H30N2/c1-7-18(15(3)4)21(19(8-2)16(5)6)23-20(14-22)17-12-10-9-11-13-17/h7-8,10,12-13,15-16,20,23H,1,9,11H2,2-6H3/b19-8-,21-18-
InChIKeyFBUMVXYTWKQLNR-RANVQQCNSA-N
MW310.49 g/mol
LogP5.44
Rot. Bonds7

About 2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile

2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile (PubChem CID 143208795) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile
PubChem CID143208795
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile
SMILESC=C/C(=C(NC(C#N)C1=CCCC=C1)\C(=C/C)C(C)C)C(C)C
InChIInChI=1S/C21H30N2/c1-7-18(15(3)4)21(19(8-2)16(5)6)23-20(14-22)17-12-10-9-11-13-17/h7-8,10,12-13,15-16,20,23H,1,9,11H2,2-6H3/b19-8-,21-18-
InChIKeyFBUMVXYTWKQLNR-RANVQQCNSA-N
XLogP5.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]amino]-3-ethenyl-5-fluorohepta-3,5-dienenitrile
CID 166078252
2-(Ethylamino)cyclohexa-2,4-diene-1-carbonitrile
CID 70333080
(5E)-3-amino-5-[(Z)-but-2-enylidene]-4-methylidene-6-(propylamino)cyclohexa-2,6-diene-1,2-dicarbonitrile
CID 89374358
4-methyl-N-[2-(2-methyl-1,2,3,6-tetrahydropyridin-5-yl)ethyl]cyclohexa-1,5-dien-1-amine
CID 89503214
(2Z,4E,8Z,10Z)-N-cyclohexa-1,3-dien-1-yl-7-methyl-6-methylidene-1-azacycloundeca-2,4,8,10-tetraen-5-amine
CID 89530991
6-methyl-N-[(3Z)-5-methyl-6-methylideneocta-3,7-dien-2-yl]cyclohexa-1,3-dien-1-amine
CID 118247092
2-methyl-3-methylidene-N-propan-2-yl-5-prop-2-enylocta-4,7-dien-4-amine
CID 126510164
N,2-di(propan-2-yl)cyclohexa-1,3-dien-1-amine
CID 130224302
3-[[(1E,3Z)-2,3-dimethyl-1-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)penta-1,3-dienyl]amino]propanenitrile
CID 134525558
4-[2-methyl-1-[[(3E)-penta-1,3-dien-3-yl]amino]butyl]cyclohexa-1,5-diene-1-carbonitrile
CID 135280988
(1R)-4-ethenyl-6-(methylamino)cyclohexa-2,4-diene-1-carbonitrile
CID 139524544
4-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-(cyclopropylmethyl)-3-methylpent-1-ene-2,4-diamine
CID 142304947

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile (CID 143208795) is 2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile is C=C/C(=C(NC(C#N)C1=CCCC=C1)\C(=C/C)C(C)C)C(C)C.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile?
The InChIKey is FBUMVXYTWKQLNR-RANVQQCNSA-N. The full InChI is InChI=1S/C21H30N2/c1-7-18(15(3)4)21(19(8-2)16(5)6)23-20(14-22)17-12-10-9-11-13-17/h7-8,10,12-13,15-16,20,23H,1,9,11H2,2-6H3/b19-8-,21-18-.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile?
2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile has a molecular weight of 310.49 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-2-[[(3E,5Z)-3,5-di(propan-2-yl)hepta-1,3,5-trien-4-yl]amino]acetonitrile is sourced from PubChem (CID 143208795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).