1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine

C20H29N5O — CID 119150227

IUPAC1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine
SMILESC/N=C(\NCC(=O)N1CCc2ccccc2C1)NC1CCN(C2CC2)C1
InChIInChI=1S/C20H29N5O/c1-21-20(23-17-9-11-24(14-17)18-6-7-18)22-12-19(26)25-10-8-15-4-2-3-5-16(15)13-25/h2-5,17-18H,6-14H2,1H3,(H2,21,22,23)
InChIKeyQFGQAYICNYIXRK-UHFFFAOYSA-N
MW355.49 g/mol
LogP0.97
Rot. Bonds4

About 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine

1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine (PubChem CID 119150227) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine
PubChem CID119150227
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine
SMILESC/N=C(\NCC(=O)N1CCc2ccccc2C1)NC1CCN(C2CC2)C1
InChIInChI=1S/C20H29N5O/c1-21-20(23-17-9-11-24(14-17)18-6-7-18)22-12-19(26)25-10-8-15-4-2-3-5-16(15)13-25/h2-5,17-18H,6-14H2,1H3,(H2,21,22,23)
InChIKeyQFGQAYICNYIXRK-UHFFFAOYSA-N
XLogP0.97
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methylguanidine
CID 119150229
tert-butyl N-[1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730863
N-tert-butyl-2-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385205
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472465
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897311
1-(1-benzylpiperidin-4-yl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine
CID 111826528
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199367
2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119150643
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258820
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914569
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111918331
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143575

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine?
The IUPAC name of 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine (CID 119150227) is 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine?
The canonical SMILES for 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine is C/N=C(\NCC(=O)N1CCc2ccccc2C1)NC1CCN(C2CC2)C1.
What is the InChIKey of 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine?
The InChIKey is QFGQAYICNYIXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-21-20(23-17-9-11-24(14-17)18-6-7-18)22-12-19(26)25-10-8-15-4-2-3-5-16(15)13-25/h2-5,17-18H,6-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine?
1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine has a molecular weight of 355.49 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methylguanidine is sourced from PubChem (CID 119150227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).