4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide

C25H35N5O — CID 110959963

IUPAC4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(c2cccc(OC)c2)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H35N5O/c1-26-25(29-15-13-28(14-16-29)19-21-7-4-3-5-8-21)27-18-22-11-12-30(20-22)23-9-6-10-24(17-23)31-2/h3-10,17,22H,11-16,18-20H2,1-2H3,(H,26,27)
InChIKeyWZNZAQFKBJQWBU-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.91
Rot. Bonds6

About 4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide

4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide (PubChem CID 110959963) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
PubChem CID110959963
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(c2cccc(OC)c2)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H35N5O/c1-26-25(29-15-13-28(14-16-29)19-21-7-4-3-5-8-21)27-18-22-11-12-30(20-22)23-9-6-10-24(17-23)31-2/h3-10,17,22H,11-16,18-20H2,1-2H3,(H,26,27)
InChIKeyWZNZAQFKBJQWBU-UHFFFAOYSA-N
XLogP2.91
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.91
H-Bond Donors ≤ 51
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-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290595
4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111242727
1-benzyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 110951116
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111188983
4-(1,3-benzodioxol-5-ylmethyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111188982
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001543
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005533
N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426757
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 109459105
4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960598
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900382
4-benzyl-N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959635

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of 4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide (CID 110959963) is 4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCC1CCN(c2cccc(OC)c2)C1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide?
The InChIKey is WZNZAQFKBJQWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-26-25(29-15-13-28(14-16-29)19-21-7-4-3-5-8-21)27-18-22-11-12-30(20-22)23-9-6-10-24(17-23)31-2/h3-10,17,22H,11-16,18-20H2,1-2H3,(H,26,27).
What are the key properties of 4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide?
4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide has a molecular weight of 421.59 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 110959963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).