2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one

C13H20N2O2 — CID 86137556

IUPAC2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCN(C(=O)C(=C)C)CC1
InChIInChI=1S/C13H20N2O2/c1-10(2)12(16)14-6-5-7-15(9-8-14)13(17)11(3)4/h1,3,5-9H2,2,4H3
InChIKeyDXIAULLVGRHZQH-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.20
Rot. Bonds2

About 2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one

2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 86137556) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID86137556
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCN(C(=O)C(=C)C)CC1
InChIInChI=1S/C13H20N2O2/c1-10(2)12(16)14-6-5-7-15(9-8-14)13(17)11(3)4/h1,3,5-9H2,2,4H3
InChIKeyDXIAULLVGRHZQH-UHFFFAOYSA-N
XLogP1.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 86137556) is 2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one is C=C(C)C(=O)N1CCCN(C(=O)C(=C)C)CC1.
What is the InChIKey of 2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is DXIAULLVGRHZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(2)12(16)14-6-5-7-15(9-8-14)13(17)11(3)4/h1,3,5-9H2,2,4H3.
What are the key properties of 2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86137556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).