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

C23H29ClN6O — CID 118165197

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperidin-4-amine
SMILESCOc1ccc(CN(CCc2ccc(Cl)cc2)C2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C23H29ClN6O/c1-31-21-8-4-18(5-9-21)16-30(13-10-17-2-6-19(24)7-3-17)20-11-14-29(15-12-20)23-26-22(25)27-28-23/h2-9,20H,10-16H2,1H3,(H3,25,26,27,28)
InChIKeyWIJSIAKDSXCWLL-UHFFFAOYSA-N
MW440.98 g/mol
LogP3.76
Rot. Bonds8

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

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperidin-4-amine (PubChem CID 118165197) has the molecular formula C23H29ClN6O and a molecular weight of 440.98 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperidin-4-amine
PubChem CID118165197
Molecular FormulaC23H29ClN6O
Molecular Weight440.98 g/mol
Exact Mass440.21
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperidin-4-amine
SMILESCOc1ccc(CN(CCc2ccc(Cl)cc2)C2CCN(c3n[nH]c(N)n3)CC2)cc1
InChIInChI=1S/C23H29ClN6O/c1-31-21-8-4-18(5-9-21)16-30(13-10-17-2-6-19(24)7-3-17)20-11-14-29(15-12-20)23-26-22(25)27-28-23/h2-9,20H,10-16H2,1H3,(H3,25,26,27,28)
InChIKeyWIJSIAKDSXCWLL-UHFFFAOYSA-N
XLogP3.76
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
CID 121410354
1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone
CID 157268008
3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide
CID 145105630
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[1-(4-chlorophenyl)ethyl]-N-[2-(4-chlorophenyl)ethyl]piperidin-4-amine;carbon dioxide
CID 176517220
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-ethylphenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165413
N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide
CID 145105626
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride
CID 122602630
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165377
3-[4-[[(4-chlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 123362757
2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-methylamino]-3-(4-chlorophenyl)propan-1-ol
CID 122602556
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine
CID 118165764
3-[4-[2-[(4-chlorophenyl)methyl]-4-methoxypyrrolidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 126669628

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-[(4-methoxyphenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperidin-4-amine (CID 118165197) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperidin-4-amine is COc1ccc(CN(CCc2ccc(Cl)cc2)C2CCN(c3n[nH]c(N)n3)CC2)cc1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperidin-4-amine?
The InChIKey is WIJSIAKDSXCWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O/c1-31-21-8-4-18(5-9-21)16-30(13-10-17-2-6-19(24)7-3-17)20-11-14-29(15-12-20)23-26-22(25)27-28-23/h2-9,20H,10-16H2,1H3,(H3,25,26,27,28).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperidin-4-amine has a molecular weight of 440.98 g/mol, XLogP of 3.76, 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-[(4-methoxyphenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 118165197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).