3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide

C17H23ClN6O — CID 45220833

IUPAC3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide
SMILESNCc1cn(CC2CCCN(C(=O)NCc3ccc(Cl)cc3)C2)nn1
InChIInChI=1S/C17H23ClN6O/c18-15-5-3-13(4-6-15)9-20-17(25)23-7-1-2-14(10-23)11-24-12-16(8-19)21-22-24/h3-6,12,14H,1-2,7-11,19H2,(H,20,25)
InChIKeyKNNFUXJSRCAZQX-UHFFFAOYSA-N
MW362.87 g/mol
LogP2.01
Rot. Bonds5

About 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide

3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide (PubChem CID 45220833) has the molecular formula C17H23ClN6O and a molecular weight of 362.87 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide
PubChem CID45220833
Molecular FormulaC17H23ClN6O
Molecular Weight362.87 g/mol
Exact Mass362.16
IUPAC Name3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide
SMILESNCc1cn(CC2CCCN(C(=O)NCc3ccc(Cl)cc3)C2)nn1
InChIInChI=1S/C17H23ClN6O/c18-15-5-3-13(4-6-15)9-20-17(25)23-7-1-2-14(10-23)11-24-12-16(8-19)21-22-24/h3-6,12,14H,1-2,7-11,19H2,(H,20,25)
InChIKeyKNNFUXJSRCAZQX-UHFFFAOYSA-N
XLogP2.01
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide (CID 45220833) is 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide is NCc1cn(CC2CCCN(C(=O)NCc3ccc(Cl)cc3)C2)nn1.
What is the InChIKey of 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide?
The InChIKey is KNNFUXJSRCAZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6O/c18-15-5-3-13(4-6-15)9-20-17(25)23-7-1-2-14(10-23)11-24-12-16(8-19)21-22-24/h3-6,12,14H,1-2,7-11,19H2,(H,20,25).
What are the key properties of 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide?
3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide has a molecular weight of 362.87 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)triazol-1-yl]methyl]-N-[(4-chlorophenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 45220833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).