but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine

C19H32N4O4 — CID 68574938

IUPACbut-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
SMILESCc1cc(CN(CC(C)C)C2CCNCC2)n(C)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H28N4.C4H4O4/c1-12(2)10-19(14-5-7-16-8-6-14)11-15-9-13(3)17-18(15)4;5-3(6)1-2-4(7)8/h9,12,14,16H,5-8,10-11H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJYQADLHRDCEXIY-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.65
Rot. Bonds7

About but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine

but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine (PubChem CID 68574938) has the molecular formula C19H32N4O4 and a molecular weight of 380.49 g/mol. Its IUPAC name is but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
PubChem CID68574938
Molecular FormulaC19H32N4O4
Molecular Weight380.49 g/mol
Exact Mass380.24
IUPAC Namebut-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
SMILESCc1cc(CN(CC(C)C)C2CCNCC2)n(C)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H28N4.C4H4O4/c1-12(2)10-19(14-5-7-16-8-6-14)11-15-9-13(3)17-18(15)4;5-3(6)1-2-4(7)8/h9,12,14,16H,5-8,10-11H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJYQADLHRDCEXIY-UHFFFAOYSA-N
XLogP1.65
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 68575217
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine
CID 68574582
(E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 68574574
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 68575205
(E)-but-2-enedioic acid;N-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 161190083
but-2-enedioic acid;(3S)-N-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine
CID 69062038
but-2-enedioic acid;(3S)-N-(2-methylpropyl)-N-[(2-phenoxyphenyl)methyl]pyrrolidin-3-amine
CID 69059391
3-[2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76911897
(4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide
CID 97456255
N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide;hydrochloride
CID 154900615
N-(2-methylpropyl)-N-[(2,3,6-trichlorophenyl)methyl]piperidin-4-amine
CID 58624363
N-(2-methylpropyl)-N-[(3-phenylphenyl)methyl]piperidin-4-amine
CID 58624394

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine?
The IUPAC name of but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine (CID 68574938) is but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine.
What is the SMILES notation for but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine?
The canonical SMILES for but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine is Cc1cc(CN(CC(C)C)C2CCNCC2)n(C)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine?
The InChIKey is JYQADLHRDCEXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4.C4H4O4/c1-12(2)10-19(14-5-7-16-8-6-14)11-15-9-13(3)17-18(15)4;5-3(6)1-2-4(7)8/h9,12,14,16H,5-8,10-11H2,1-4H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine?
but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine has a molecular weight of 380.49 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine is sourced from PubChem (CID 68574938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).