7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine

C17H25N3 — CID 138567401

IUPAC7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine
SMILESC=C/C=C(\C=C/C)C1=C(C)C(C)C(C(C)C)=NC(N)=N1
InChIInChI=1S/C17H25N3/c1-7-9-14(10-8-2)16-13(6)12(5)15(11(3)4)19-17(18)20-16/h7-12H,1H2,2-6H3,(H2,18,20)/b10-8-,14-9+
InChIKeySHDFCJYVWDJJEP-YYTLBARXSA-N
MW271.41 g/mol
LogP4.01
Rot. Bonds4

About 7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine

7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine (PubChem CID 138567401) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine.

Molecular Properties

Compound Name7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine
PubChem CID138567401
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine
SMILESC=C/C=C(\C=C/C)C1=C(C)C(C)C(C(C)C)=NC(N)=N1
InChIInChI=1S/C17H25N3/c1-7-9-14(10-8-2)16-13(6)12(5)15(11(3)4)19-17(18)20-16/h7-12H,1H2,2-6H3,(H2,18,20)/b10-8-,14-9+
InChIKeySHDFCJYVWDJJEP-YYTLBARXSA-N
XLogP4.01
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.01
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

4-ethyl-2-[(E,3Z)-3-(4-ethyl-3,5-dimethylpyrrol-1-ium-2-ylidene)prop-1-enyl]-3,5-dimethyl-3H-pyrrole
CID 58652211
3,5-Diethyl-7-methylidene-3,4-dihydroazepin-2-amine
CID 91324538
N'-(1,6-dimethyl-5,6-dihydro-4aH-benzo[7]annulen-3-yl)ethanimidamide
CID 123342243
N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine
CID 123731155
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
4,5,6-trimethyl-7-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5H-1,3-diazepin-2-amine
CID 138567436
(2Z,4Z)-4-ethylidene-6,7-dimethyl-N'-[(2Z)-penta-2,4-dien-2-yl]nona-2,8-dienimidamide
CID 155312182
(Z,4Z)-4-ethylidene-6-methyl-N'-[(2Z)-3-methylpenta-2,4-dien-2-yl]hept-2-enimidamide
CID 156257147
N-(1-cyclohepta-1,3,6-trien-1-ylethenyl)-1-cyclohexa-2,4-dien-1-ylpropan-2-imine
CID 163602736
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

Frequently Asked Questions

What is the IUPAC name of 7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine?
The IUPAC name of 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) is 7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine.
What is the SMILES notation for 7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine?
The canonical SMILES for 7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine is C=C/C=C(\C=C/C)C1=C(C)C(C)C(C(C)C)=NC(N)=N1.
What is the InChIKey of 7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine?
The InChIKey is SHDFCJYVWDJJEP-YYTLBARXSA-N. The full InChI is InChI=1S/C17H25N3/c1-7-9-14(10-8-2)16-13(6)12(5)15(11(3)4)19-17(18)20-16/h7-12H,1H2,2-6H3,(H2,18,20)/b10-8-,14-9+.
What are the key properties of 7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine?
7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine has a molecular weight of 271.41 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,6-dimethyl-4-propan-2-yl-5H-1,3-diazepin-2-amine is sourced from PubChem (CID 138567401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).