3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile

C17H24N4O — CID 11449442

IUPAC3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCC[C@H](N)C(=O)N2CCCCC2)c1
InChIInChI=1S/C17H24N4O/c18-12-14-5-4-6-15(11-14)13-20-8-7-16(19)17(22)21-9-2-1-3-10-21/h4-6,11,16,20H,1-3,7-10,13,19H2/t16-/m0/s1
InChIKeyXTANVPXNBZLDAP-INIZCTEOSA-N
MW300.41 g/mol
LogP1.38
Rot. Bonds6

About 3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile

3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile (PubChem CID 11449442) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile
PubChem CID11449442
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCC[C@H](N)C(=O)N2CCCCC2)c1
InChIInChI=1S/C17H24N4O/c18-12-14-5-4-6-15(11-14)13-20-8-7-16(19)17(22)21-9-2-1-3-10-21/h4-6,11,16,20H,1-3,7-10,13,19H2/t16-/m0/s1
InChIKeyXTANVPXNBZLDAP-INIZCTEOSA-N
XLogP1.38
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile (CID 11449442) is 3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile is N#Cc1cccc(CNCC[C@H](N)C(=O)N2CCCCC2)c1.
What is the InChIKey of 3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile?
The InChIKey is XTANVPXNBZLDAP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N4O/c18-12-14-5-4-6-15(11-14)13-20-8-7-16(19)17(22)21-9-2-1-3-10-21/h4-6,11,16,20H,1-3,7-10,13,19H2/t16-/m0/s1.
What are the key properties of 3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile?
3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile has a molecular weight of 300.41 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3S)-3-amino-4-oxo-4-piperidin-1-ylbutyl]amino]methyl]benzonitrile is sourced from PubChem (CID 11449442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).