4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide

C17H22N6O3 — CID 31004466

IUPAC4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide
SMILESNCc1cn(CC2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)nn1
InChIInChI=1S/C17H22N6O3/c18-8-14-10-23(21-20-14)9-12-3-5-22(6-4-12)17(24)19-13-1-2-15-16(7-13)26-11-25-15/h1-2,7,10,12H,3-6,8-9,11,18H2,(H,19,24)
InChIKeyRPKPVWCTRTVCTF-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.41
Rot. Bonds4

About 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide

4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide (PubChem CID 31004466) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide
PubChem CID31004466
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide
SMILESNCc1cn(CC2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)nn1
InChIInChI=1S/C17H22N6O3/c18-8-14-10-23(21-20-14)9-12-3-5-22(6-4-12)17(24)19-13-1-2-15-16(7-13)26-11-25-15/h1-2,7,10,12H,3-6,8-9,11,18H2,(H,19,24)
InChIKeyRPKPVWCTRTVCTF-UHFFFAOYSA-N
XLogP1.41
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-[[4-(methylaminomethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
CID 46991994
N-(1,3-benzodioxol-5-yl)-4-(imidazol-1-ylmethyl)piperidine-1-carboxamide
CID 90493851
N-(1,3-benzodioxol-5-yl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
CID 71800885
N-(1,3-benzodioxol-5-yl)-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine-1-carboxamide
CID 90494305
N-(1,3-benzodioxol-5-yl)-4-methoxypiperidine-1-carboxamide
CID 47136087
N-(1,3-benzodioxol-5-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]acetamide
CID 62401336
4-[[4-(methoxymethyl)triazol-1-yl]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide
CID 31126037
N-(1,3-benzodioxol-5-yl)-2-[4-(methylaminomethyl)triazol-1-yl]acetamide
CID 66214852
N-(1,3-benzodioxol-5-yl)-4-(furan-2-ylmethylsulfanylmethyl)piperidine-1-carboxamide
CID 71801121
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide
CID 6625961
1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
CID 31018722
N-(1,3-benzodioxol-5-yl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 970148

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide (CID 31004466) is 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide is NCc1cn(CC2CCN(C(=O)Nc3ccc4c(c3)OCO4)CC2)nn1.
What is the InChIKey of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide?
The InChIKey is RPKPVWCTRTVCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c18-8-14-10-23(21-20-14)9-12-3-5-22(6-4-12)17(24)19-13-1-2-15-16(7-13)26-11-25-15/h1-2,7,10,12H,3-6,8-9,11,18H2,(H,19,24).
What are the key properties of 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide?
4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(1,3-benzodioxol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 31004466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).