1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one

C13H22N2O — CID 123156274

IUPAC1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one
SMILESC=C1C(=O)N(CC2CC2)CCCN1CCC
InChIInChI=1S/C13H22N2O/c1-3-7-14-8-4-9-15(10-12-5-6-12)13(16)11(14)2/h12H,2-10H2,1H3
InChIKeyOXXAOONDRRRENL-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.85
Rot. Bonds4

About 1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one

1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one (PubChem CID 123156274) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one
PubChem CID123156274
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one
SMILESC=C1C(=O)N(CC2CC2)CCCN1CCC
InChIInChI=1S/C13H22N2O/c1-3-7-14-8-4-9-15(10-12-5-6-12)13(16)11(14)2/h12H,2-10H2,1H3
InChIKeyOXXAOONDRRRENL-UHFFFAOYSA-N
XLogP1.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.85
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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Related Compounds

1-(Cyclopropylmethyl)-4-methyl-3-methylidene-1,4-diazepan-2-one
CID 123406540
4-(Cyclopropylmethyl)-3-methylidene-1-propan-2-ylpiperazin-2-one
CID 158051129
1-(Cyclopropylmethyl)-3-methylidene-4-propan-2-ylpiperazin-2-one
CID 161528286

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one (CID 123156274) is 1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one is C=C1C(=O)N(CC2CC2)CCCN1CCC.
What is the InChIKey of 1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one?
The InChIKey is OXXAOONDRRRENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-7-14-8-4-9-15(10-12-5-6-12)13(16)11(14)2/h12H,2-10H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one?
1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one has a molecular weight of 222.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-methylidene-4-propyl-1,4-diazepan-2-one is sourced from PubChem (CID 123156274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).