1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one

C14H23N3O — CID 89028261

IUPAC1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one
SMILES[H]/N=C1\C(=C)N(C)C(=O)C(C)(C)CN1C1CCCC1
InChIInChI=1S/C14H23N3O/c1-10-12(15)17(11-7-5-6-8-11)9-14(2,3)13(18)16(10)4/h11,15H,1,5-9H2,2-4H3/b15-12+
InChIKeyHLFKIAPHNMIXHC-NTCAYCPXSA-N
MW249.36 g/mol
LogP2.22
Rot. Bonds1

About 1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one

1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one (PubChem CID 89028261) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one
PubChem CID89028261
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one
SMILES[H]/N=C1\C(=C)N(C)C(=O)C(C)(C)CN1C1CCCC1
InChIInChI=1S/C14H23N3O/c1-10-12(15)17(11-7-5-6-8-11)9-14(2,3)13(18)16(10)4/h11,15H,1,5-9H2,2-4H3/b15-12+
InChIKeyHLFKIAPHNMIXHC-NTCAYCPXSA-N
XLogP2.22
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one?
The IUPAC name of 1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one (CID 89028261) is 1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one.
What is the SMILES notation for 1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one?
The canonical SMILES for 1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one is [H]/N=C1\C(=C)N(C)C(=O)C(C)(C)CN1C1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one?
The InChIKey is HLFKIAPHNMIXHC-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10-12(15)17(11-7-5-6-8-11)9-14(2,3)13(18)16(10)4/h11,15H,1,5-9H2,2-4H3/b15-12+.
What are the key properties of 1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one?
1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one has a molecular weight of 249.36 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one is sourced from PubChem (CID 89028261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).