(3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine

C22H36N2 — CID 170268803

IUPAC(3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine
SMILESC=CCCNC(=C)C1=C(C)C(NC)=C(C)/C(=C\C(C)(C)C)C1(C)C
InChIInChI=1S/C22H36N2/c1-11-12-13-24-17(4)19-16(3)20(23-10)15(2)18(22(19,8)9)14-21(5,6)7/h11,14,23-24H,1,4,12-13H2,2-3,5-10H3/b18-14+
InChIKeyFKQBMLKGQSPBFU-NBVRZTHBSA-N
MW328.54 g/mol
LogP5.49
Rot. Bonds6

About (3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine

(3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine (PubChem CID 170268803) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is (3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine
PubChem CID170268803
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name(3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine
SMILESC=CCCNC(=C)C1=C(C)C(NC)=C(C)/C(=C\C(C)(C)C)C1(C)C
InChIInChI=1S/C22H36N2/c1-11-12-13-24-17(4)19-16(3)20(23-10)15(2)18(22(19,8)9)14-21(5,6)7/h11,14,23-24H,1,4,12-13H2,2-3,5-10H3/b18-14+
InChIKeyFKQBMLKGQSPBFU-NBVRZTHBSA-N
XLogP5.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine?
The IUPAC name of (3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine (CID 170268803) is (3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for (3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine is C=CCCNC(=C)C1=C(C)C(NC)=C(C)/C(=C\C(C)(C)C)C1(C)C.
What is the InChIKey of (3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine?
The InChIKey is FKQBMLKGQSPBFU-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H36N2/c1-11-12-13-24-17(4)19-16(3)20(23-10)15(2)18(22(19,8)9)14-21(5,6)7/h11,14,23-24H,1,4,12-13H2,2-3,5-10H3/b18-14+.
What are the key properties of (3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine?
(3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine has a molecular weight of 328.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[1-(but-3-enylamino)ethenyl]-3-(2,2-dimethylpropylidene)-N,2,4,4,6-pentamethylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 170268803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).