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

C18H31N3O2 — CID 142558126

IUPAC(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide
SMILESC=C(C[C@H](NC(=O)CC1CC1)C(=O)NCC)N1CCCC[C@@H]1C
InChIInChI=1S/C18H31N3O2/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/h13,15-16H,3-12H2,1-2H3,(H,19,23)(H,20,22)/t13-,16-/m0/s1
InChIKeyYKJUBDJSKNHXNJ-BBRMVZONSA-N
MW321.47 g/mol
LogP2.19
Rot. Bonds8

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

(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide (PubChem CID 142558126) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide
PubChem CID142558126
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide
SMILESC=C(C[C@H](NC(=O)CC1CC1)C(=O)NCC)N1CCCC[C@@H]1C
InChIInChI=1S/C18H31N3O2/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/h13,15-16H,3-12H2,1-2H3,(H,19,23)(H,20,22)/t13-,16-/m0/s1
InChIKeyYKJUBDJSKNHXNJ-BBRMVZONSA-N
XLogP2.19
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
N-[4-(2-methylbutylamino)pent-4-enyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 139516962
6,6-Diethyl-5-methylidene-3-(2-methylpropyl)-1-propylpiperazin-2-one
CID 142066640
ethane;N-[(2S)-1-(ethylamino)-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]-4,4-dimethylpentanamide;molecular hydrogen
CID 142558098
(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide;ethane;molecular hydrogen
CID 142558125
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
cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
CID 167023042

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?
The IUPAC name of (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide (CID 142558126) is (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide.
What is the SMILES notation for (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide?
The canonical SMILES for (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide is C=C(C[C@H](NC(=O)CC1CC1)C(=O)NCC)N1CCCC[C@@H]1C.
What is the InChIKey of (2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide?
The InChIKey is YKJUBDJSKNHXNJ-BBRMVZONSA-N. The full InChI is InChI=1S/C18H31N3O2/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/h13,15-16H,3-12H2,1-2H3,(H,19,23)(H,20,22)/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?
(2S)-2-[(2-cyclopropylacetyl)amino]-N-ethyl-4-[(2S)-2-methylpiperidin-1-yl]pent-4-enamide has a molecular weight of 321.47 g/mol, XLogP of 2.19, 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 is sourced from PubChem (CID 142558126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).