4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide

C23H30ClN5O — CID 110028858

IUPAC4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccccc1CN1CCC(O)C1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H30ClN5O/c24-20-5-7-21(8-6-20)28-11-13-29(14-12-28)23(25)26-15-18-3-1-2-4-19(18)16-27-10-9-22(30)17-27/h1-8,22,30H,9-17H2,(H2,25,26)
InChIKeyBZHXDVDRTKOHSX-UHFFFAOYSA-N
MW427.98 g/mol
LogP2.54
Rot. Bonds5

About 4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide

4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 110028858) has the molecular formula C23H30ClN5O and a molecular weight of 427.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
PubChem CID110028858
Molecular FormulaC23H30ClN5O
Molecular Weight427.98 g/mol
Exact Mass427.21
IUPAC Name4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
SMILESN/C(=N\Cc1ccccc1CN1CCC(O)C1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H30ClN5O/c24-20-5-7-21(8-6-20)28-11-13-29(14-12-28)23(25)26-15-18-3-1-2-4-19(18)16-27-10-9-22(30)17-27/h1-8,22,30H,9-17H2,(H2,25,26)
InChIKeyBZHXDVDRTKOHSX-UHFFFAOYSA-N
XLogP2.54
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 110028826
N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110028825
1-cyclopropyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110028746
4-(4-chlorophenyl)-N'-[(1-ethylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111065570
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 86786538
N'-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]morpholine-4-carboximidamide
CID 111047450
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028847
4-(4-chlorophenyl)-N'-(furan-3-ylmethyl)piperazine-1-carboximidamide
CID 119118862
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751
1-[(2-amino-4-chlorophenyl)methyl]pyrrolidin-3-ol
CID 62941868
4-(4-chlorophenyl)-N'-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111066058

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide (CID 110028858) is 4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide is N/C(=N\Cc1ccccc1CN1CCC(O)C1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is BZHXDVDRTKOHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O/c24-20-5-7-21(8-6-20)28-11-13-29(14-12-28)23(25)26-15-18-3-1-2-4-19(18)16-27-10-9-22(30)17-27/h1-8,22,30H,9-17H2,(H2,25,26).
What are the key properties of 4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide?
4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 427.98 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110028858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).