1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile

C12H21N3 — CID 64516160

IUPAC1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(N2CCCNCC2)C1
InChIInChI=1S/C12H21N3/c1-11-3-4-12(9-11,10-13)15-7-2-5-14-6-8-15/h11,14H,2-9H2,1H3
InChIKeyNDXZIJDTQWUJQP-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.36
Rot. Bonds1

About 1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile

1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile (PubChem CID 64516160) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile
PubChem CID64516160
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(N2CCCNCC2)C1
InChIInChI=1S/C12H21N3/c1-11-3-4-12(9-11,10-13)15-7-2-5-14-6-8-15/h11,14H,2-9H2,1H3
InChIKeyNDXZIJDTQWUJQP-UHFFFAOYSA-N
XLogP1.36
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile (CID 64516160) is 1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile is CC1CCC(C#N)(N2CCCNCC2)C1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile?
The InChIKey is NDXZIJDTQWUJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-11-3-4-12(9-11,10-13)15-7-2-5-14-6-8-15/h11,14H,2-9H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile?
1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile has a molecular weight of 207.32 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 64516160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).