(2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one

C15H25N3O — CID 145012520

IUPAC(2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one
SMILESC=C(C)/C=C(\C(=C)NC)C(=O)N1CCNCCC1C
InChIInChI=1S/C15H25N3O/c1-11(2)10-14(13(4)16-5)15(19)18-9-8-17-7-6-12(18)3/h10,12,16-17H,1,4,6-9H2,2-3,5H3/b14-10+
InChIKeyCSUOCEQBDWDLSU-GXDHUFHOSA-N
MW263.38 g/mol
LogP1.43
Rot. Bonds4

About (2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one

(2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one (PubChem CID 145012520) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is (2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one
PubChem CID145012520
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name(2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one
SMILESC=C(C)/C=C(\C(=C)NC)C(=O)N1CCNCCC1C
InChIInChI=1S/C15H25N3O/c1-11(2)10-14(13(4)16-5)15(19)18-9-8-17-7-6-12(18)3/h10,12,16-17H,1,4,6-9H2,2-3,5H3/b14-10+
InChIKeyCSUOCEQBDWDLSU-GXDHUFHOSA-N
XLogP1.43
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one?
The IUPAC name of (2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one (CID 145012520) is (2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one?
The canonical SMILES for (2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one is C=C(C)/C=C(\C(=C)NC)C(=O)N1CCNCCC1C.
What is the InChIKey of (2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one?
The InChIKey is CSUOCEQBDWDLSU-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H25N3O/c1-11(2)10-14(13(4)16-5)15(19)18-9-8-17-7-6-12(18)3/h10,12,16-17H,1,4,6-9H2,2-3,5H3/b14-10+.
What are the key properties of (2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one?
(2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one has a molecular weight of 263.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-methyl-2-[1-(methylamino)ethenyl]-1-(7-methyl-1,4-diazepan-1-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 145012520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).