(2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide

C16H24N4O — CID 164640482

IUPAC(2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide
SMILESC=CC[C@@H]1N(C(=O)Nc2ccnnc2C)CCCC1(C)C
InChIInChI=1S/C16H24N4O/c1-5-7-14-16(3,4)9-6-11-20(14)15(21)18-13-8-10-17-19-12(13)2/h5,8,10,14H,1,6-7,9,11H2,2-4H3,(H,17,18,21)/t14-/m0/s1
InChIKeyOQIWKNIKXLMJAH-AWEZNQCLSA-N
MW288.39 g/mol
LogP3.38
Rot. Bonds3

About (2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide

(2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide (PubChem CID 164640482) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide
PubChem CID164640482
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide
SMILESC=CC[C@@H]1N(C(=O)Nc2ccnnc2C)CCCC1(C)C
InChIInChI=1S/C16H24N4O/c1-5-7-14-16(3,4)9-6-11-20(14)15(21)18-13-8-10-17-19-12(13)2/h5,8,10,14H,1,6-7,9,11H2,2-4H3,(H,17,18,21)/t14-/m0/s1
InChIKeyOQIWKNIKXLMJAH-AWEZNQCLSA-N
XLogP3.38
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide?
The IUPAC name of (2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide (CID 164640482) is (2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide.
What is the SMILES notation for (2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide?
The canonical SMILES for (2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide is C=CC[C@@H]1N(C(=O)Nc2ccnnc2C)CCCC1(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide?
The InChIKey is OQIWKNIKXLMJAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N4O/c1-5-7-14-16(3,4)9-6-11-20(14)15(21)18-13-8-10-17-19-12(13)2/h5,8,10,14H,1,6-7,9,11H2,2-4H3,(H,17,18,21)/t14-/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide?
(2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide has a molecular weight of 288.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-N-(3-methylpyridazin-4-yl)-2-prop-2-enylpiperidine-1-carboxamide is sourced from PubChem (CID 164640482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).