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

C24H36N6 — CID 111741553

IUPACN'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(CN2CCCC(C)C2)cc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C24H36N6/c1-19-5-4-11-29(15-19)16-21-8-6-20(7-9-21)13-26-24(25-2)30-12-10-22(18-30)23-14-27-28(3)17-23/h6-9,14,17,19,22H,4-5,10-13,15-16,18H2,1-3H3,(H,25,26)
InChIKeyHGXLIMHKJDWZSP-UHFFFAOYSA-N
MW408.59 g/mol
LogP3.22
Rot. Bonds5

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

N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111741553) has the molecular formula C24H36N6 and a molecular weight of 408.59 g/mol. Its IUPAC name is N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID111741553
Molecular FormulaC24H36N6
Molecular Weight408.59 g/mol
Exact Mass408.30
IUPAC NameN'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(CN2CCCC(C)C2)cc1)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C24H36N6/c1-19-5-4-11-29(15-19)16-21-8-6-20(7-9-21)13-26-24(25-2)30-12-10-22(18-30)23-14-27-28(3)17-23/h6-9,14,17,19,22H,4-5,10-13,15-16,18H2,1-3H3,(H,25,26)
InChIKeyHGXLIMHKJDWZSP-UHFFFAOYSA-N
XLogP3.22
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.22
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'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742173
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-[2-(3-methylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743082
N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740911
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741455
N-[(4-cyanophenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743426
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741443
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111996007
4-ethoxy-N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111959067
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740585
1-[4-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111741822
N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742659

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111741553) is N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccc(CN2CCCC(C)C2)cc1)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is HGXLIMHKJDWZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6/c1-19-5-4-11-29(15-19)16-21-8-6-20(7-9-21)13-26-24(25-2)30-12-10-22(18-30)23-14-27-28(3)17-23/h6-9,14,17,19,22H,4-5,10-13,15-16,18H2,1-3H3,(H,25,26).
What are the key properties of N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 408.59 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111741553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).