(3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane

C10H22N2O — CID 162375355

IUPAC(3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane
SMILESCOCCCN1CCCN[C@@H](C)C1
InChIInChI=1S/C10H22N2O/c1-10-9-12(6-3-5-11-10)7-4-8-13-2/h10-11H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyQKOVBRMJHZQCNB-JTQLQIEISA-N
MW186.30 g/mol
LogP0.71
Rot. Bonds4

About (3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane

(3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane (PubChem CID 162375355) has the molecular formula C10H22N2O and a molecular weight of 186.30 g/mol. Its IUPAC name is (3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name(3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane
PubChem CID162375355
Molecular FormulaC10H22N2O
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name(3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane
SMILESCOCCCN1CCCN[C@@H](C)C1
InChIInChI=1S/C10H22N2O/c1-10-9-12(6-3-5-11-10)7-4-8-13-2/h10-11H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyQKOVBRMJHZQCNB-JTQLQIEISA-N
XLogP0.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane?
The IUPAC name of (3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane (CID 162375355) is (3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane.
What is the SMILES notation for (3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane?
The canonical SMILES for (3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane is COCCCN1CCCN[C@@H](C)C1.
What is the InChIKey of (3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane?
The InChIKey is QKOVBRMJHZQCNB-JTQLQIEISA-N. The full InChI is InChI=1S/C10H22N2O/c1-10-9-12(6-3-5-11-10)7-4-8-13-2/h10-11H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane?
(3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane has a molecular weight of 186.30 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methoxypropyl)-3-methyl-1,4-diazepane is sourced from PubChem (CID 162375355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).