4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide

C20H27N5O — CID 119160848

IUPAC4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(N2CC=CC2)c1)N1CCN(C2CC2)C(=O)C1
InChIInChI=1S/C20H27N5O/c1-21-20(24-11-12-25(17-7-8-17)19(26)15-24)22-14-16-5-4-6-18(13-16)23-9-2-3-10-23/h2-6,13,17H,7-12,14-15H2,1H3,(H,21,22)
InChIKeyQXZFYXITRBNKAC-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.44
Rot. Bonds4

About 4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide

4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide (PubChem CID 119160848) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
PubChem CID119160848
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(N2CC=CC2)c1)N1CCN(C2CC2)C(=O)C1
InChIInChI=1S/C20H27N5O/c1-21-20(24-11-12-25(17-7-8-17)19(26)15-24)22-14-16-5-4-6-18(13-16)23-9-2-3-10-23/h2-6,13,17H,7-12,14-15H2,1H3,(H,21,22)
InChIKeyQXZFYXITRBNKAC-UHFFFAOYSA-N
XLogP1.44
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.44
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-N'-methyl-3-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119159998
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109432590
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441566
4-cyclopropyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119155428
4-cyclopropyl-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119152873
4-cyclopropyl-N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119157230
N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109484898
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-cyclopropyl-N'-methyl-3-oxopiperazine-1-carboximidamide
CID 119152887
1-benzyl-3-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 111770604
4-cyclopropyl-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119152916
4-cyclopropyl-N'-methyl-N-[(1-methylcyclopropyl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119162701
N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111776168

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide?
The IUPAC name of 4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide (CID 119160848) is 4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for 4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for 4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide is C/N=C(\NCc1cccc(N2CC=CC2)c1)N1CCN(C2CC2)C(=O)C1.
What is the InChIKey of 4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide?
The InChIKey is QXZFYXITRBNKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-21-20(24-11-12-25(17-7-8-17)19(26)15-24)22-14-16-5-4-6-18(13-16)23-9-2-3-10-23/h2-6,13,17H,7-12,14-15H2,1H3,(H,21,22).
What are the key properties of 4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide?
4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide has a molecular weight of 353.47 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methyl-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 119160848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).