(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen

C20H39N3O2 — CID 142558125

IUPAC(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen
SMILESC=C(C[C@H](NC(=O)CC1CC1)C(=O)NCC)N1CCCC[C@@H]1C.CC.[H][H]
InChIInChI=1S/C18H31N3O2.C2H6.H2/c1-4-19-18(23)16(20-17(22)12-15-8-9-15)11-14(3)21-10-6-5-7-13(21)2;1-2;/h13,15-16H,3-12H2,1-2H3,(H,19,23)(H,20,22);1-2H3;1H/t13-,16-;;/m0../s1
InChIKeyHJLNSBQCBCWOHY-SYQYBFJOSA-N
MW353.55 g/mol
LogP3.46
Rot. Bonds8

About (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen

(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen (PubChem CID 142558125) has the molecular formula C20H39N3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen
PubChem CID142558125
Molecular FormulaC20H39N3O2
Molecular Weight353.55 g/mol
Exact Mass353.30
IUPAC Name(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen
SMILESC=C(C[C@H](NC(=O)CC1CC1)C(=O)NCC)N1CCCC[C@@H]1C.CC.[H][H]
InChIInChI=1S/C18H31N3O2.C2H6.H2/c1-4-19-18(23)16(20-17(22)12-15-8-9-15)11-14(3)21-10-6-5-7-13(21)2;1-2;/h13,15-16H,3-12H2,1-2H3,(H,19,23)(H,20,22);1-2H3;1H/t13-,16-;;/m0../s1
InChIKeyHJLNSBQCBCWOHY-SYQYBFJOSA-N
XLogP3.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen with MolForge

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Related Compounds

3,6-Di(butan-2-yl)-5-methylidenepiperazin-2-one
CID 70648150
1-[(1-Ethylpiperidin-4-yl)methyl]-3-(methylamino)-7-methylideneazepan-2-one
CID 89340985
2-[[2-[[3-[acetyl(methyl)amino]-3,5-dimethylhex-1-en-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 122466777
1-butan-2-yl-N-[1-[[(E)-2,5-dimethyl-6-oxohept-3-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-2-carboxamide
CID 123789006
N-[4-(2-methylbutylamino)pent-4-enyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 139516962
ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen
CID 142558098
ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4-methylpentanamide;molecular hydrogen
CID 142558253
ethane;(2S)-N-ethyl-2-[(3-methyl-2-oxobutyl)amino]-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;molecular hydrogen
CID 142558292
(2S)-2-amino-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen
CID 142558345
(2S)-2-[(2-cyclopropylacetyl)amino]-4-pyrrolidin-1-ylpent-4-enamide;ethane;molecular hydrogen
CID 142558366
acetylene;2-(3-cyclopropylprop-1-en-2-ylamino)-N-ethyl-N-[(3S)-2-oxohexan-3-yl]acetamide;ethane;2-methylpropane
CID 143394162
(2R,3S)-4-amino-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N,3-dimethyl-2-(2-methylpropyl)pent-4-enamide
CID 145463737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen?
The IUPAC name of (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen (CID 142558125) is (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen.
What is the SMILES notation for (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen?
The canonical SMILES for (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen is C=C(C[C@H](NC(=O)CC1CC1)C(=O)NCC)N1CCCC[C@@H]1C.CC.[H][H].
What is the InChIKey of (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen?
The InChIKey is HJLNSBQCBCWOHY-SYQYBFJOSA-N. The full InChI is InChI=1S/C18H31N3O2.C2H6.H2/c1-4-19-18(23)16(20-17(22)12-15-8-9-15)11-14(3)21-10-6-5-7-13(21)2;1-2;/h13,15-16H,3-12H2,1-2H3,(H,19,23)(H,20,22);1-2H3;1H/t13-,16-;;/m0../s1.
What are the key properties of (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen?
(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen has a molecular weight of 353.55 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen is sourced from PubChem (CID 142558125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).