(2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide

C14H22N4O — CID 163721507

IUPAC(2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide
SMILESCC#CC(=O)N1CCC[C@H]1/C(=N/C)N(C)/C=C\NC
InChIInChI=1S/C14H22N4O/c1-5-7-13(19)18-10-6-8-12(18)14(16-3)17(4)11-9-15-2/h9,11-12,15H,6,8,10H2,1-4H3/b11-9-,16-14-/t12-/m0/s1
InChIKeyKRZSIEFXXHHYFR-QKFPYTDLSA-N
MW262.36 g/mol
LogP0.65
Rot. Bonds3

About (2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide

(2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide (PubChem CID 163721507) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide
PubChem CID163721507
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide
SMILESCC#CC(=O)N1CCC[C@H]1/C(=N/C)N(C)/C=C\NC
InChIInChI=1S/C14H22N4O/c1-5-7-13(19)18-10-6-8-12(18)14(16-3)17(4)11-9-15-2/h9,11-12,15H,6,8,10H2,1-4H3/b11-9-,16-14-/t12-/m0/s1
InChIKeyKRZSIEFXXHHYFR-QKFPYTDLSA-N
XLogP0.65
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-but-2-ynoyl-N-methylpyrrolidine-2-carboxamide
CID 154942807
1-but-2-ynoylpyrrolidine-2-carboxamide
CID 126990678
1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one
CID 166968902
1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
CID 176716114
1-but-2-enoyl-N-methylpyrrolidine-2-carboxamide
CID 78943698
(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
CID 60953999
ethane;1-[2-(2-methyl-4-methyliminopent-2-en-3-yl)pyrrolidin-1-yl]ethanone
CID 178170514
1-[2-(5-methylnonan-5-yl)pyrrolidin-1-yl]but-2-yn-1-one
CID 155231817
(2S)-1-acetyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 143443492
2-methylguanidine;1-(1-methylpyrrolidin-2-yl)ethanone
CID 143816509
(2S)-1-[(E)-4-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxamide
CID 70321115
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566

Frequently Asked Questions

What is the IUPAC name of (2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide (CID 163721507) is (2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide is CC#CC(=O)N1CCC[C@H]1/C(=N/C)N(C)/C=C\NC.
What is the InChIKey of (2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide?
The InChIKey is KRZSIEFXXHHYFR-QKFPYTDLSA-N. The full InChI is InChI=1S/C14H22N4O/c1-5-7-13(19)18-10-6-8-12(18)14(16-3)17(4)11-9-15-2/h9,11-12,15H,6,8,10H2,1-4H3/b11-9-,16-14-/t12-/m0/s1.
What are the key properties of (2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide?
(2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide has a molecular weight of 262.36 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-but-2-ynoyl-N,N'-dimethyl-N-[(Z)-2-(methylamino)ethenyl]pyrrolidine-2-carboximidamide is sourced from PubChem (CID 163721507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).