1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine

C20H28N4O2 — CID 56717748

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine
SMILESCc1n[nH]c(C)c1CCCNC1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H28N4O2/c1-14-18(15(2)23-22-14)4-3-9-21-16-7-10-24(11-8-16)17-5-6-19-20(12-17)26-13-25-19/h5-6,12,16,21H,3-4,7-11,13H2,1-2H3,(H,22,23)
InChIKeyRTKMMIMRFORVKR-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.95
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine

1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine (PubChem CID 56717748) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine
PubChem CID56717748
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine
SMILESCc1n[nH]c(C)c1CCCNC1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H28N4O2/c1-14-18(15(2)23-22-14)4-3-9-21-16-7-10-24(11-8-16)17-5-6-19-20(12-17)26-13-25-19/h5-6,12,16,21H,3-4,7-11,13H2,1-2H3,(H,22,23)
InChIKeyRTKMMIMRFORVKR-UHFFFAOYSA-N
XLogP2.95
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-1,3-benzodioxol-5-yl-N'-[1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)ethyl]urea
CID 2955517
N-1,3-benzodioxol-5-yl-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193421
N-1,3-benzodioxol-5-yl-N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16193459
1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 51115236
3-[[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]methyl]-2H-indazole
CID 18663218
(1,3-Benzodioxol-5-ylmethyl)methyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amine dihydrochloride
CID 56892169
(3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine
CID 29184784
6-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 39756632
N-(1,3-benzodioxol-5-yl)-1-(1-tert-butyl-3,5-dimethylpyrazole-4-carbonyl)piperidine-4-carboxamide
CID 45909203
N'-1,3-benzodioxol-5-yl-N-methyl-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]urea
CID 53007920
1-(2H-1,3-Benzodioxol-5-YL)-3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-YL)ethyl]-3-methylurea
CID 53007937
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine
CID 131942864

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine (CID 56717748) is 1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine is Cc1n[nH]c(C)c1CCCNC1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine?
The InChIKey is RTKMMIMRFORVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14-18(15(2)23-22-14)4-3-9-21-16-7-10-24(11-8-16)17-5-6-19-20(12-17)26-13-25-19/h5-6,12,16,21H,3-4,7-11,13H2,1-2H3,(H,22,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine?
1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine has a molecular weight of 356.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidin-4-amine is sourced from PubChem (CID 56717748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).