2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine

C13H21N5 — CID 139453771

IUPAC2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine
SMILES[H]/N=C1\C=C(/C(C=C)=C(\C)N(C)NC)C=CNN1C
InChIInChI=1S/C13H21N5/c1-6-12(10(2)17(4)15-3)11-7-8-16-18(5)13(14)9-11/h6-9,14-16H,1H2,2-5H3/b12-10+,14-13+
InChIKeyQHRCBLLRJUSZEO-HBKPYOMSSA-N
MW247.35 g/mol
LogP1.38
Rot. Bonds4

About 2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine

2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine (PubChem CID 139453771) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine.

Molecular Properties

Compound Name2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine
PubChem CID139453771
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine
SMILES[H]/N=C1\C=C(/C(C=C)=C(\C)N(C)NC)C=CNN1C
InChIInChI=1S/C13H21N5/c1-6-12(10(2)17(4)15-3)11-7-8-16-18(5)13(14)9-11/h6-9,14-16H,1H2,2-5H3/b12-10+,14-13+
InChIKeyQHRCBLLRJUSZEO-HBKPYOMSSA-N
XLogP1.38
TPSA54.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine?
The IUPAC name of 2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine (CID 139453771) is 2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine.
What is the SMILES notation for 2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine?
The canonical SMILES for 2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine is [H]/N=C1\C=C(/C(C=C)=C(\C)N(C)NC)C=CNN1C.
What is the InChIKey of 2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine?
The InChIKey is QHRCBLLRJUSZEO-HBKPYOMSSA-N. The full InChI is InChI=1S/C13H21N5/c1-6-12(10(2)17(4)15-3)11-7-8-16-18(5)13(14)9-11/h6-9,14-16H,1H2,2-5H3/b12-10+,14-13+.
What are the key properties of 2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine?
2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine has a molecular weight of 247.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3E)-4-[methyl(methylamino)amino]penta-1,3-dien-3-yl]-1H-diazepin-3-imine is sourced from PubChem (CID 139453771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).