1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine

C18H27ClN6O — CID 118165763

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine
SMILESCOCCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C18H27ClN6O/c1-26-13-12-24(9-6-14-2-4-15(19)5-3-14)16-7-10-25(11-8-16)18-21-17(20)22-23-18/h2-5,16H,6-13H2,1H3,(H3,20,21,22,23)
InChIKeyVHCGNVXMBLVYOK-UHFFFAOYSA-N
MW378.91 g/mol
LogP2.20
Rot. Bonds8

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine (PubChem CID 118165763) has the molecular formula C18H27ClN6O and a molecular weight of 378.91 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine
PubChem CID118165763
Molecular FormulaC18H27ClN6O
Molecular Weight378.91 g/mol
Exact Mass378.19
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine
SMILESCOCCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C18H27ClN6O/c1-26-13-12-24(9-6-14-2-4-15(19)5-3-14)16-7-10-25(11-8-16)18-21-17(20)22-23-18/h2-5,16H,6-13H2,1H3,(H3,20,21,22,23)
InChIKeyVHCGNVXMBLVYOK-UHFFFAOYSA-N
XLogP2.20
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine (CID 118165763) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine is COCCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine?
The InChIKey is VHCGNVXMBLVYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6O/c1-26-13-12-24(9-6-14-2-4-15(19)5-3-14)16-7-10-25(11-8-16)18-21-17(20)22-23-18/h2-5,16H,6-13H2,1H3,(H3,20,21,22,23).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine has a molecular weight of 378.91 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine is sourced from PubChem (CID 118165763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).