1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine

C13H24N4O — CID 110017728

IUPAC1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
SMILESCCC(C)N/C(N)=N/CC1CC(=O)N(C2CC2)C1
InChIInChI=1S/C13H24N4O/c1-3-9(2)16-13(14)15-7-10-6-12(18)17(8-10)11-4-5-11/h9-11H,3-8H2,1-2H3,(H3,14,15,16)
InChIKeyZRGHNQIEACYZGW-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.70
Rot. Bonds5

About 1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine

1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine (PubChem CID 110017728) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
PubChem CID110017728
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
SMILESCCC(C)N/C(N)=N/CC1CC(=O)N(C2CC2)C1
InChIInChI=1S/C13H24N4O/c1-3-9(2)16-13(14)15-7-10-6-12(18)17(8-10)11-4-5-11/h9-11H,3-8H2,1-2H3,(H3,14,15,16)
InChIKeyZRGHNQIEACYZGW-UHFFFAOYSA-N
XLogP0.70
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
CID 110018474
1-cycloheptyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
CID 110018397
N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-4-methylpiperidine-1-carboximidamide
CID 110017734
1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine
CID 95143617
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine
CID 110018405
1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
1-butan-2-yl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119147119
1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110018388
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110018448
4-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)pyrrolidin-2-one
CID 168661983
(4S)-1-cyclopropyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 42259346
4-(azidomethyl)-1-cyclopropylpyrrolidin-2-one
CID 168657099

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine (CID 110017728) is 1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine is CCC(C)N/C(N)=N/CC1CC(=O)N(C2CC2)C1.
What is the InChIKey of 1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine?
The InChIKey is ZRGHNQIEACYZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-3-9(2)16-13(14)15-7-10-6-12(18)17(8-10)11-4-5-11/h9-11H,3-8H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine?
1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine has a molecular weight of 252.36 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 110017728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).