4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one

C12H21N3O — CID 102892860

IUPAC4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one
SMILES[H]/N=C(\C1CCCC1)N1CCCN(C)C(=O)C1
InChIInChI=1S/C12H21N3O/c1-14-7-4-8-15(9-11(14)16)12(13)10-5-2-3-6-10/h10,13H,2-9H2,1H3/b13-12+
InChIKeyRXQDUVJTNUDXJP-OUKQBFOZSA-N
MW223.32 g/mol
LogP1.32
Rot. Bonds1

About 4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one

4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102892860) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102892860
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one
SMILES[H]/N=C(\C1CCCC1)N1CCCN(C)C(=O)C1
InChIInChI=1S/C12H21N3O/c1-14-7-4-8-15(9-11(14)16)12(13)10-5-2-3-6-10/h10,13H,2-9H2,1H3/b13-12+
InChIKeyRXQDUVJTNUDXJP-OUKQBFOZSA-N
XLogP1.32
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one (CID 102892860) is 4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one is [H]/N=C(\C1CCCC1)N1CCCN(C)C(=O)C1.
What is the InChIKey of 4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is RXQDUVJTNUDXJP-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H21N3O/c1-14-7-4-8-15(9-11(14)16)12(13)10-5-2-3-6-10/h10,13H,2-9H2,1H3/b13-12+.
What are the key properties of 4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one?
4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 223.32 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentanecarboximidoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102892860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).