4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C19H27ClIN5O — CID 110018465

IUPAC4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CC(=O)N(C2CC2)C1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClN5O.HI/c20-15-1-3-16(4-2-15)23-7-9-24(10-8-23)19(21)22-12-14-11-18(26)25(13-14)17-5-6-17;/h1-4,14,17H,5-13H2,(H2,21,22);1H
InChIKeyPHBDXBXGYDFLAW-UHFFFAOYSA-N
MW503.82 g/mol
LogP2.41
Rot. Bonds4

About 4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110018465) has the molecular formula C19H27ClIN5O and a molecular weight of 503.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110018465
Molecular FormulaC19H27ClIN5O
Molecular Weight503.82 g/mol
Exact Mass503.09
IUPAC Name4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1CC(=O)N(C2CC2)C1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClN5O.HI/c20-15-1-3-16(4-2-15)23-7-9-24(10-8-23)19(21)22-12-14-11-18(26)25(13-14)17-5-6-17;/h1-4,14,17H,5-13H2,(H2,21,22);1H
InChIKeyPHBDXBXGYDFLAW-UHFFFAOYSA-N
XLogP2.41
TPSA65.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.82
LogP ≤ 52.41
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 110018465) is 4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC1CC(=O)N(C2CC2)C1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is PHBDXBXGYDFLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O.HI/c20-15-1-3-16(4-2-15)23-7-9-24(10-8-23)19(21)22-12-14-11-18(26)25(13-14)17-5-6-17;/h1-4,14,17H,5-13H2,(H2,21,22);1H.
What are the key properties of 4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 503.82 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110018465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).