N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine

C17H30N4 — CID 128994586

IUPACN,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine
SMILESCC(C)=CCN(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1
InChIInChI=1S/C17H30N4/c1-14(2)8-10-19(3)12-15-7-6-9-20(4)17(15)16-11-18-21(5)13-16/h8,11,13,15,17H,6-7,9-10,12H2,1-5H3/t15-,17+/m0/s1
InChIKeyYVCQCCVAGDSLBS-DOTOQJQBSA-N
MW290.46 g/mol
LogP2.70
Rot. Bonds5

About N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine

N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine (PubChem CID 128994586) has the molecular formula C17H30N4 and a molecular weight of 290.46 g/mol. Its IUPAC name is N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine
PubChem CID128994586
Molecular FormulaC17H30N4
Molecular Weight290.46 g/mol
Exact Mass290.25
IUPAC NameN,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine
SMILESCC(C)=CCN(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1
InChIInChI=1S/C17H30N4/c1-14(2)8-10-19(3)12-15-7-6-9-20(4)17(15)16-11-18-21(5)13-16/h8,11,13,15,17H,6-7,9-10,12H2,1-5H3/t15-,17+/m0/s1
InChIKeyYVCQCCVAGDSLBS-DOTOQJQBSA-N
XLogP2.70
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-imidazol-1-yl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]ethanamine
CID 128998321
2-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]-1-morpholin-4-ylethanone
CID 129004021
N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
CID 120905322
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
CID 128966899
N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine;hydrochloride
CID 120905321
2-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 128995147
N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
CID 128998061
N,N-dimethyl-3-[[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]methyl]pyridin-4-amine
CID 167963596
N-[3-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]propyl]methanesulfonamide
CID 128998327
(2R)-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-thiophen-2-ylpropanamide
CID 129340191
N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]thiophene-3-carboxamide
CID 128995979
N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
CID 128968536

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine?
The IUPAC name of N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine (CID 128994586) is N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine.
What is the SMILES notation for N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine?
The canonical SMILES for N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine is CC(C)=CCN(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1.
What is the InChIKey of N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine?
The InChIKey is YVCQCCVAGDSLBS-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H30N4/c1-14(2)8-10-19(3)12-15-7-6-9-20(4)17(15)16-11-18-21(5)13-16/h8,11,13,15,17H,6-7,9-10,12H2,1-5H3/t15-,17+/m0/s1.
What are the key properties of N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine?
N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine has a molecular weight of 290.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine is sourced from PubChem (CID 128994586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).