N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide

C12H22N4O2 — CID 144634307

IUPACN-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
SMILESC/N=C(\N)C1CCCN1C(=O)C(NC=O)C(C)C
InChIInChI=1S/C12H22N4O2/c1-8(2)10(15-7-17)12(18)16-6-4-5-9(16)11(13)14-3/h7-10H,4-6H2,1-3H3,(H2,13,14)(H,15,17)
InChIKeyDCELIHXKTZWDRZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP-0.26
Rot. Bonds5

About N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide

N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide (PubChem CID 144634307) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide.

Molecular Properties

Compound NameN-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
PubChem CID144634307
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC NameN-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide
SMILESC/N=C(\N)C1CCCN1C(=O)C(NC=O)C(C)C
InChIInChI=1S/C12H22N4O2/c1-8(2)10(15-7-17)12(18)16-6-4-5-9(16)11(13)14-3/h7-10H,4-6H2,1-3H3,(H2,13,14)(H,15,17)
InChIKeyDCELIHXKTZWDRZ-UHFFFAOYSA-N
XLogP-0.26
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid
CID 66263553
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
N'-hydroxy-1-(2-methylsulfonylpropanoyl)pyrrolidine-2-carboximidamide
CID 104521804
S-methyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate
CID 131968730
1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 61148979
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
1-(4-amino-2-formamido-4-oxobutanoyl)-N-(3-methyl-1-oxobutan-2-yl)pyrrolidine-2-carboxamide
CID 171636095
1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide
CID 123334785
(2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 54517568
1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide
CID 175883803
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide?
The IUPAC name of N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide (CID 144634307) is N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide.
What is the SMILES notation for N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide?
The canonical SMILES for N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide is C/N=C(\N)C1CCCN1C(=O)C(NC=O)C(C)C.
What is the InChIKey of N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide?
The InChIKey is DCELIHXKTZWDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-8(2)10(15-7-17)12(18)16-6-4-5-9(16)11(13)14-3/h7-10H,4-6H2,1-3H3,(H2,13,14)(H,15,17).
What are the key properties of N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide?
N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide has a molecular weight of 254.33 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[2-(N'-methylcarbamimidoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]formamide is sourced from PubChem (CID 144634307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).