N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C23H35N7 — CID 111742173

IUPACN'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(CN2CCN(C)CC2)cc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C23H35N7/c1-24-23(30-9-8-21(18-30)22-15-26-28(3)17-22)25-14-19-4-6-20(7-5-19)16-29-12-10-27(2)11-13-29/h4-7,15,17,21H,8-14,16,18H2,1-3H3,(H,24,25)
InChIKeyYZZMCUWHGYWKOS-UHFFFAOYSA-N
MW409.58 g/mol
LogP1.73
Rot. Bonds5

About N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111742173) has the molecular formula C23H35N7 and a molecular weight of 409.58 g/mol. Its IUPAC name is N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111742173
Molecular FormulaC23H35N7
Molecular Weight409.58 g/mol
Exact Mass409.30
IUPAC NameN'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(CN2CCN(C)CC2)cc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C23H35N7/c1-24-23(30-9-8-21(18-30)22-15-26-28(3)17-22)25-14-19-4-6-20(7-5-19)16-29-12-10-27(2)11-13-29/h4-7,15,17,21H,8-14,16,18H2,1-3H3,(H,24,25)
InChIKeyYZZMCUWHGYWKOS-UHFFFAOYSA-N
XLogP1.73
TPSA51.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111741526
N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741553
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741443
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741455
N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740911
N-[(4-cyanophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743426
N-[4-(4-benzylpiperazin-1-yl)butyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743356
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740488
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111996007
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740585
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742659
N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742942

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111742173) is N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccc(CN2CCN(C)CC2)cc1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is YZZMCUWHGYWKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7/c1-24-23(30-9-8-21(18-30)22-15-26-28(3)17-22)25-14-19-4-6-20(7-5-19)16-29-12-10-27(2)11-13-29/h4-7,15,17,21H,8-14,16,18H2,1-3H3,(H,24,25).
What are the key properties of N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 409.58 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111742173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).