4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine

C16H21N3 — CID 138567436

IUPAC4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine
SMILESC=C/C=C\C(=C/C=C)C1=C(C)C(C)C(C)=NC(N)=N1
InChIInChI=1S/C16H21N3/c1-6-8-10-14(9-7-2)15-12(4)11(3)13(5)18-16(17)19-15/h6-11H,1-2H2,3-5H3,(H2,17,19)/b10-8-,14-9+
InChIKeyGWAGYUOXAXJQIM-YYTLBARXSA-N
MW255.36 g/mol
LogP3.54
Rot. Bonds4

About 4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine

4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine (PubChem CID 138567436) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine.

Molecular Properties

Compound Name4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine
PubChem CID138567436
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine
SMILESC=C/C=C\C(=C/C=C)C1=C(C)C(C)C(C)=NC(N)=N1
InChIInChI=1S/C16H21N3/c1-6-8-10-14(9-7-2)15-12(4)11(3)13(5)18-16(17)19-15/h6-11H,1-2H2,3-5H3,(H2,17,19)/b10-8-,14-9+
InChIKeyGWAGYUOXAXJQIM-YYTLBARXSA-N
XLogP3.54
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine
CID 70887810
5-methyl-6-[(2Z)-penta-2,4-dien-2-yl]-4-prop-1-en-2-yl-3,4-dihydropyridin-2-amine
CID 89199424
4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine
CID 129058528
7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine
CID 138567401
2-methyl-N'-[(3E,5Z)-6,7,9-trimethyl-8-methylidene-4-[(Z)-prop-1-enyl]deca-1,3,5-trien-5-yl]butanimidamide
CID 138567426
4-ethyl-7-[(3E)-penta-1,3-dien-3-yl]-2-propan-2-yl-5H-1,3-diazepine
CID 156099210
(Z,4Z)-4-ethylidene-6-methyl-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]hept-2-enimidamide
CID 156257147
N'-[(2Z,4E,6Z)-5-butan-2-ylocta-2,4,6-trien-4-yl]propanimidamide
CID 169666018
N'-[(3Z,5E,6E)-5-ethylidene-7,8,10-trimethyl-9-methylideneundeca-1,3,6-trien-6-yl]-2-methylbutanimidamide
CID 173799561
2-methyl-N'-[(3Z,5E,6E)-7,8,10-trimethyl-9-methylidene-5-prop-2-enylideneundeca-1,3,6-trien-6-yl]butanimidamide
CID 173799562
(4S)-4-methyl-6,7-bis[(Z)-prop-1-enyl]-4,5-dihydro-3H-azepin-2-amine
CID 173967872
(2Z,4Z)-4-ethylidene-6-methyl-N'-(3-methylbut-2-en-2-yl)nona-2,7,8-trienimidamide
CID 176531459

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine?
The IUPAC name of 4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine (CID 138567436) is 4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine.
What is the SMILES notation for 4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine?
The canonical SMILES for 4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine is C=C/C=C\C(=C/C=C)C1=C(C)C(C)C(C)=NC(N)=N1.
What is the InChIKey of 4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine?
The InChIKey is GWAGYUOXAXJQIM-YYTLBARXSA-N. The full InChI is InChI=1S/C16H21N3/c1-6-8-10-14(9-7-2)15-12(4)11(3)13(5)18-16(17)19-15/h6-11H,1-2H2,3-5H3,(H2,17,19)/b10-8-,14-9+.
What are the key properties of 4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine?
4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine has a molecular weight of 255.36 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine is sourced from PubChem (CID 138567436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).