5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile

C17H24N4O — CID 22228094

IUPAC5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(N)ccc1N1CCC(CN2CCOCC2)CC1
InChIInChI=1S/C17H24N4O/c18-12-15-11-16(19)1-2-17(15)21-5-3-14(4-6-21)13-20-7-9-22-10-8-20/h1-2,11,14H,3-10,13,19H2
InChIKeyZYPKMEFVZXEZOM-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.69
Rot. Bonds3

About 5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile

5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile (PubChem CID 22228094) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile
PubChem CID22228094
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1cc(N)ccc1N1CCC(CN2CCOCC2)CC1
InChIInChI=1S/C17H24N4O/c18-12-15-11-16(19)1-2-17(15)21-5-3-14(4-6-21)13-20-7-9-22-10-8-20/h1-2,11,14H,3-10,13,19H2
InChIKeyZYPKMEFVZXEZOM-UHFFFAOYSA-N
XLogP1.69
TPSA65.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile (CID 22228094) is 5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile is N#Cc1cc(N)ccc1N1CCC(CN2CCOCC2)CC1.
What is the InChIKey of 5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile?
The InChIKey is ZYPKMEFVZXEZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c18-12-15-11-16(19)1-2-17(15)21-5-3-14(4-6-21)13-20-7-9-22-10-8-20/h1-2,11,14H,3-10,13,19H2.
What are the key properties of 5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile?
5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile has a molecular weight of 300.41 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 22228094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).