N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen

C24H45N3O2 — CID 143856911

IUPACN-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen
SMILESC=CCC(=O)NC[C@H]1CCCC[C@@H]1C.CC(=O)N1CCC(N2CCC(C)CC2)C1.[H][H]
InChIInChI=1S/C12H22N2O.C12H21NO.H2/c1-10-3-6-13(7-4-10)12-5-8-14(9-12)11(2)15;1-3-6-12(14)13-9-11-8-5-4-7-10(11)2;/h10,12H,3-9H2,1-2H3;3,10-11H,1,4-9H2,2H3,(H,13,14);1H/t;10-,11+;/m.0./s1
InChIKeyZHFLDDISYJUECG-NCKVAAACSA-N
MW407.64 g/mol
LogP4.09
Rot. Bonds5

About N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen

N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen (PubChem CID 143856911) has the molecular formula C24H45N3O2 and a molecular weight of 407.64 g/mol. Its IUPAC name is N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen.

Molecular Properties

Compound NameN-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen
PubChem CID143856911
Molecular FormulaC24H45N3O2
Molecular Weight407.64 g/mol
Exact Mass407.35
IUPAC NameN-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen
SMILESC=CCC(=O)NC[C@H]1CCCC[C@@H]1C.CC(=O)N1CCC(N2CCC(C)CC2)C1.[H][H]
InChIInChI=1S/C12H22N2O.C12H21NO.H2/c1-10-3-6-13(7-4-10)12-5-8-14(9-12)11(2)15;1-3-6-12(14)13-9-11-8-5-4-7-10(11)2;/h10,12H,3-9H2,1-2H3;3,10-11H,1,4-9H2,2H3,(H,13,14);1H/t;10-,11+;/m.0./s1
InChIKeyZHFLDDISYJUECG-NCKVAAACSA-N
XLogP4.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 54.09
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 N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen?
The IUPAC name of N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen (CID 143856911) is N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen.
What is the SMILES notation for N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen?
The canonical SMILES for N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen is C=CCC(=O)NC[C@H]1CCCC[C@@H]1C.CC(=O)N1CCC(N2CCC(C)CC2)C1.[H][H].
What is the InChIKey of N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen?
The InChIKey is ZHFLDDISYJUECG-NCKVAAACSA-N. The full InChI is InChI=1S/C12H22N2O.C12H21NO.H2/c1-10-3-6-13(7-4-10)12-5-8-14(9-12)11(2)15;1-3-6-12(14)13-9-11-8-5-4-7-10(11)2;/h10,12H,3-9H2,1-2H3;3,10-11H,1,4-9H2,2H3,(H,13,14);1H/t;10-,11+;/m.0./s1.
What are the key properties of N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen?
N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen has a molecular weight of 407.64 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S)-2-methylcyclohexyl]methyl]but-3-enamide;1-[3-(4-methylpiperidin-1-yl)pyrrolidin-1-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 143856911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).