2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane

C38H77N3O4 — CID 143023562

IUPAC2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane
SMILESC/C(=C\CN(C)C(=O)C(N)C(C)C)C(=O)N1CCCC1.C/C=C\C1=C(CC)CCC1.C=C.CC.CC.CC.CCC.COC=O
InChIInChI=1S/C15H27N3O2.C10H16.C3H8.C2H4O2.3C2H6.C2H4/c1-11(2)13(16)15(20)17(4)10-7-12(3)14(19)18-8-5-6-9-18;1-3-6-10-8-5-7-9(10)4-2;1-3-2;1-4-2-3;4*1-2/h7,11,13H,5-6,8-10,16H2,1-4H3;3,6H,4-5,7-8H2,1-2H3;3H2,1-2H3;2H,1H3;3*1-2H3;1-2H2/b12-7+;6-3-;;;;;;
InChIKeyYSTWJZFIIYBILY-MRIZENRXSA-N
MW640.05 g/mol
LogP9.54
Rot. Bonds8

About 2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane

2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane (PubChem CID 143023562) has the molecular formula C38H77N3O4 and a molecular weight of 640.05 g/mol. Its IUPAC name is 2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane.

Molecular Properties

Compound Name2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane
PubChem CID143023562
Molecular FormulaC38H77N3O4
Molecular Weight640.05 g/mol
Exact Mass639.59
IUPAC Name2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane
SMILESC/C(=C\CN(C)C(=O)C(N)C(C)C)C(=O)N1CCCC1.C/C=C\C1=C(CC)CCC1.C=C.CC.CC.CC.CCC.COC=O
InChIInChI=1S/C15H27N3O2.C10H16.C3H8.C2H4O2.3C2H6.C2H4/c1-11(2)13(16)15(20)17(4)10-7-12(3)14(19)18-8-5-6-9-18;1-3-6-10-8-5-7-9(10)4-2;1-3-2;1-4-2-3;4*1-2/h7,11,13H,5-6,8-10,16H2,1-4H3;3,6H,4-5,7-8H2,1-2H3;3H2,1-2H3;2H,1H3;3*1-2H3;1-2H2/b12-7+;6-3-;;;;;;
InChIKeyYSTWJZFIIYBILY-MRIZENRXSA-N
XLogP9.54
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.05
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide
CID 143023563
2-amino-N-[(E)-3-methoxybut-2-enyl]-N,3-dimethylbutanamide
CID 142876722
N-[3-methyl-1-[methyl-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 142813330
2-amino-N,3-dimethyl-N-(2-methylpropyl)butanamide
CID 43272154
(E)-4-(dimethylamino)-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 164740043
formaldehyde;methane;2-(methylamino)-1-pyrrolidin-1-ylethanone;methyl formate;propane
CID 145420616
(E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2-methylbut-2-enoic acid;propane
CID 142813797
2-amino-N,3-dimethyl-N-(2-oxopropyl)butanamide;ethane
CID 143701294
(2R)-2-amino-N-[[1-(dimethylamino)cyclobutyl]methyl]-N,3-dimethylbutanamide
CID 105417719
N-ethyl-2-methyl-N-[(E)-4-methyl-5-oxo-5-piperidin-1-ylpent-3-enyl]prop-2-enamide
CID 146260614
ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane
CID 158101367
(E)-2-methyl-4-[methyl-[(3S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]but-2-enoic acid;propane
CID 142813698

Frequently Asked Questions

What is the IUPAC name of 2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane?
The IUPAC name of 2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane (CID 143023562) is 2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane.
What is the SMILES notation for 2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane?
The canonical SMILES for 2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane is C/C(=C\CN(C)C(=O)C(N)C(C)C)C(=O)N1CCCC1.C/C=C\C1=C(CC)CCC1.C=C.CC.CC.CC.CCC.COC=O.
What is the InChIKey of 2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane?
The InChIKey is YSTWJZFIIYBILY-MRIZENRXSA-N. The full InChI is InChI=1S/C15H27N3O2.C10H16.C3H8.C2H4O2.3C2H6.C2H4/c1-11(2)13(16)15(20)17(4)10-7-12(3)14(19)18-8-5-6-9-18;1-3-6-10-8-5-7-9(10)4-2;1-3-2;1-4-2-3;4*1-2/h7,11,13H,5-6,8-10,16H2,1-4H3;3,6H,4-5,7-8H2,1-2H3;3H2,1-2H3;2H,1H3;3*1-2H3;1-2H2/b12-7+;6-3-;;;;;;.
What are the key properties of 2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane?
2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane has a molecular weight of 640.05 g/mol, XLogP of 9.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N,3-dimethyl-N-[(E)-3-methyl-4-oxo-4-pyrrolidin-1-ylbut-2-enyl]butanamide;ethane;ethene;1-ethyl-2-[(Z)-prop-1-enyl]cyclopentene;methyl formate;propane is sourced from PubChem (CID 143023562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).