(1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine

C18H28N6 — CID 138665854

IUPAC(1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
SMILESC=N/C(NC1(C)CC1)=C(/C)C(C(=C)NCc1ncn(C)n1)=C(C)C
InChIInChI=1S/C18H28N6/c1-12(2)16(13(3)17(19-6)22-18(5)8-9-18)14(4)20-10-15-21-11-24(7)23-15/h11,20,22H,4,6,8-10H2,1-3,5,7H3/b17-13-
InChIKeyZYJCOWPUMGEJFS-LGMDPLHJSA-N
MW328.46 g/mol
LogP2.83
Rot. Bonds8

About (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine

(1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine (PubChem CID 138665854) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine.

Molecular Properties

Compound Name(1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
PubChem CID138665854
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name(1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine
SMILESC=N/C(NC1(C)CC1)=C(/C)C(C(=C)NCc1ncn(C)n1)=C(C)C
InChIInChI=1S/C18H28N6/c1-12(2)16(13(3)17(19-6)22-18(5)8-9-18)14(4)20-10-15-21-11-24(7)23-15/h11,20,22H,4,6,8-10H2,1-3,5,7H3/b17-13-
InChIKeyZYJCOWPUMGEJFS-LGMDPLHJSA-N
XLogP2.83
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine with MolForge

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Related Compounds

(4Z)-N-ethyl-6-methyl-3-methylidene-5-(5-methyl-1,2,4-triazol-1-yl)hepta-1,4,6-trien-2-amine
CID 143342785
[1-[(4Z)-3,6-dimethylideneocta-4,7-dien-4-yl]-5-methyl-1,2,4-triazol-3-yl]methanamine;ethane
CID 143344509
N-[[1-(2-methylidenebutyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 81672597
2-methyl-N-[[1-(2-methylidenebutyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 81672887
N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 114477232
2-methyl-N-[[1-(3-methylbut-3-enyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 114477234
6-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hept-5-en-2-amine
CID 115725776
6-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]hept-5-en-2-amine
CID 115897311

Frequently Asked Questions

What is the IUPAC name of (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?
The IUPAC name of (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine (CID 138665854) is (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine.
What is the SMILES notation for (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?
The canonical SMILES for (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine is C=N/C(NC1(C)CC1)=C(/C)C(C(=C)NCc1ncn(C)n1)=C(C)C.
What is the InChIKey of (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?
The InChIKey is ZYJCOWPUMGEJFS-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H28N6/c1-12(2)16(13(3)17(19-6)22-18(5)8-9-18)14(4)20-10-15-21-11-24(7)23-15/h11,20,22H,4,6,8-10H2,1-3,5,7H3/b17-13-.
What are the key properties of (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine?
(1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine has a molecular weight of 328.46 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-methyl-1-N-(1-methylcyclopropyl)-1-(methylideneamino)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylidenepenta-1,4-diene-1,4-diamine is sourced from PubChem (CID 138665854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).