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

C24H31F2N5O — CID 111290595

IUPACN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(c2ccc(F)c(F)c2)C1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C24H31F2N5O/c1-27-24(30-12-10-29(11-13-30)19-4-3-5-21(14-19)32-2)28-16-18-8-9-31(17-18)20-6-7-22(25)23(26)15-20/h3-7,14-15,18H,8-13,16-17H2,1-2H3,(H,27,28)
InChIKeyPXTVLKVCQLIUAF-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.20
Rot. Bonds5

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

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111290595) has the molecular formula C24H31F2N5O and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111290595
Molecular FormulaC24H31F2N5O
Molecular Weight443.54 g/mol
Exact Mass443.25
IUPAC NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(c2ccc(F)c(F)c2)C1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C24H31F2N5O/c1-27-24(30-12-10-29(11-13-30)19-4-3-5-21(14-19)32-2)28-16-18-8-9-31(17-18)20-6-7-22(25)23(26)15-20/h3-7,14-15,18H,8-13,16-17H2,1-2H3,(H,27,28)
InChIKeyPXTVLKVCQLIUAF-UHFFFAOYSA-N
XLogP3.20
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.20
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

4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111242727
4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959963
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143981
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453382
1-[(4-fluorophenyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111232520
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
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-methylpropyl)guanidine
CID 111178720
4-(3-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290894
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122000111
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111169678

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111290595) is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCC1CCN(c2ccc(F)c(F)c2)C1)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is PXTVLKVCQLIUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N5O/c1-27-24(30-12-10-29(11-13-30)19-4-3-5-21(14-19)32-2)28-16-18-8-9-31(17-18)20-6-7-22(25)23(26)15-20/h3-7,14-15,18H,8-13,16-17H2,1-2H3,(H,27,28).
What are the key properties of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 443.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111290595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).