N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine

C23H36N2 — CID 147441429

IUPACN-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine
SMILESC=CC(C)NC1C=CC(C2C=C(C(C)(C)C)N=C(C(C)(C)C)C2)=CC1
InChIInChI=1S/C23H36N2/c1-9-16(2)24-19-12-10-17(11-13-19)18-14-20(22(3,4)5)25-21(15-18)23(6,7)8/h9-12,14,16,18-19,24H,1,13,15H2,2-8H3
InChIKeyDWHLXHRDVRJERB-UHFFFAOYSA-N
MW340.56 g/mol
LogP5.84
Rot. Bonds4

About N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine

N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine (PubChem CID 147441429) has the molecular formula C23H36N2 and a molecular weight of 340.56 g/mol. Its IUPAC name is N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine
PubChem CID147441429
Molecular FormulaC23H36N2
Molecular Weight340.56 g/mol
Exact Mass340.29
IUPAC NameN-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine
SMILESC=CC(C)NC1C=CC(C2C=C(C(C)(C)C)N=C(C(C)(C)C)C2)=CC1
InChIInChI=1S/C23H36N2/c1-9-16(2)24-19-12-10-17(11-13-19)18-14-20(22(3,4)5)25-21(15-18)23(6,7)8/h9-12,14,16,18-19,24H,1,13,15H2,2-8H3
InChIKeyDWHLXHRDVRJERB-UHFFFAOYSA-N
XLogP5.84
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.56
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexa-2,4-dien-1-yl-4-(3,3-dimethyl-2-methylidenepentyl)imino-3-fluoro-N-methylpentan-1-amine
CID 154993301
2-methylidene-4,6-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-5,6-dihydro-1H-pyrimidine
CID 24742560
4-[N-(5,5-diethylheptan-2-yl)-C-methylcarbonimidoyl]cyclohexa-1,5-dien-1-amine
CID 89074096
(2Z,4Z)-5-cyclohex-2-en-1-yl-1-N-[5-(3,4-dihydro-2H-pyrrol-5-yl)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-1,4-diamine
CID 89531193
1-N-[1-(3,4,4a,5-tetrahydroquinolin-2-yl)ethyl]-1,2,8,8a-tetrahydronaphthalene-1,8-diamine
CID 89643388
(2E)-7-(2,2-dimethylpropylidene)-N-ethenyl-2-(2-methylpropylidene)-5,8-di(propan-2-yl)-1H-quinolin-6-imine
CID 91172653
N'-[4-[(6-cyclohexa-1,5-dien-1-ylimino-4-imino-3-methylcyclohex-2-en-1-ylidene)amino]-6-methylcyclohexa-2,4-dien-1-yl]hexane-1,6-diamine
CID 123314455
(3Z,5E)-2-N-[(3Z)-3-butan-2-ylidene-4-methyliminocyclohexa-1,5-dien-1-yl]-6-N-(2,5-dimethylheptan-3-yl)-3-ethenyl-5-methylhepta-1,3,5-triene-2,6-diamine
CID 134187705
(3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine
CID 134479440
(E)-[(2Z)-4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-3-ethyl-2,8,8-trimethyl-6-methylimino-4,7,9,10-tetrahydro-1H-1-benzazocin-5-ylidene]methanamine
CID 137483431
2-methyl-3-[(3E)-2-(2-methyl-1,2-dihydropyridin-6-yl)-5-prop-1-enylnona-1,3-dien-3-yl]-5-prop-1-en-2-yl-2H-indole
CID 139419064
N'-[(2E,4E)-4-[(2-ethylcyclohexa-2,4-dien-1-ylidene)amino]hexa-2,4-dien-3-yl]-N-(5-ethyl-5-methylnon-1-en-2-yl)hexane-1,6-diamine
CID 139543862

Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine (CID 147441429) is N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine is C=CC(C)NC1C=CC(C2C=C(C(C)(C)C)N=C(C(C)(C)C)C2)=CC1.
What is the InChIKey of N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine?
The InChIKey is DWHLXHRDVRJERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2/c1-9-16(2)24-19-12-10-17(11-13-19)18-14-20(22(3,4)5)25-21(15-18)23(6,7)8/h9-12,14,16,18-19,24H,1,13,15H2,2-8H3.
What are the key properties of N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine?
N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine has a molecular weight of 340.56 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-4-(2,6-ditert-butyl-3,4-dihydropyridin-4-yl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 147441429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).