4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide

C24H33N5O — CID 111242727

IUPAC4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H33N5O/c1-25-24(26-18-20-12-13-29(19-20)21-6-4-3-5-7-21)28-16-14-27(15-17-28)22-8-10-23(30-2)11-9-22/h3-11,20H,12-19H2,1-2H3,(H,25,26)
InChIKeyCLYWMGCMTVZOAR-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.92
Rot. Bonds5

About 4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide

4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111242727) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111242727
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(c2ccccc2)C1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C24H33N5O/c1-25-24(26-18-20-12-13-29(19-20)21-6-4-3-5-7-21)28-16-14-27(15-17-28)22-8-10-23(30-2)11-9-22/h3-11,20H,12-19H2,1-2H3,(H,25,26)
InChIKeyCLYWMGCMTVZOAR-UHFFFAOYSA-N
XLogP2.92
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290595
4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959963
N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426757
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111410763
N-[(1-ethylpiperidin-3-yl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110960917
3-(4-methoxyphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 46402981
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111242058
2-ethyl-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485894
4-(4-methoxyphenyl)-N'-methyl-N-(4-phenylmethoxybutyl)piperazine-1-carboximidamide
CID 111242845
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide (CID 111242727) is 4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCC1CCN(c2ccccc2)C1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is CLYWMGCMTVZOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-25-24(26-18-20-12-13-29(19-20)21-6-4-3-5-7-21)28-16-14-27(15-17-28)22-8-10-23(30-2)11-9-22/h3-11,20H,12-19H2,1-2H3,(H,25,26).
What are the key properties of 4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide?
4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 407.56 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111242727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).