2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one

C19H30N4O — CID 86816674

IUPAC2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one
SMILESC#CCn1cc(CN(C)CC2CCN(C(=O)C(C)(C)C)CC2)cn1
InChIInChI=1S/C19H30N4O/c1-6-9-23-15-17(12-20-23)14-21(5)13-16-7-10-22(11-8-16)18(24)19(2,3)4/h1,12,15-16H,7-11,13-14H2,2-5H3
InChIKeyZLVLDOXBMKFLJP-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.23
Rot. Bonds5

About 2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one (PubChem CID 86816674) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one
PubChem CID86816674
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one
SMILESC#CCn1cc(CN(C)CC2CCN(C(=O)C(C)(C)C)CC2)cn1
InChIInChI=1S/C19H30N4O/c1-6-9-23-15-17(12-20-23)14-21(5)13-16-7-10-22(11-8-16)18(24)19(2,3)4/h1,12,15-16H,7-11,13-14H2,2-5H3
InChIKeyZLVLDOXBMKFLJP-UHFFFAOYSA-N
XLogP2.23
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]sulfamoyl fluoride
CID 146094317
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
(3R)-3-[(dimethylamino)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 125143066
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
1-(2,2-dimethylpropanoyl)-N-[(4-ethylphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 134028771
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 103429730
(3-aminocyclohexyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875229
1-(2,2-dimethylpropanoyl)-N-methyl-N-[(4-phenylphenyl)methyl]piperidine-4-carboxamide
CID 55580804
(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 119947007
1-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid
CID 95826382

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one (CID 86816674) is 2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one is C#CCn1cc(CN(C)CC2CCN(C(=O)C(C)(C)C)CC2)cn1.
What is the InChIKey of 2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is ZLVLDOXBMKFLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-6-9-23-15-17(12-20-23)14-21(5)13-16-7-10-22(11-8-16)18(24)19(2,3)4/h1,12,15-16H,7-11,13-14H2,2-5H3.
What are the key properties of 2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 330.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[[methyl-[(1-prop-2-ynylpyrazol-4-yl)methyl]amino]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 86816674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).