4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide

C20H32N4O2 — CID 111734297

IUPAC4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(OC)cc1)N1CCC(CC(C)C)C1
InChIInChI=1S/C20H32N4O2/c1-15(2)13-16-9-12-24(14-16)20(21-3)23-11-10-22-19(25)17-5-7-18(26-4)8-6-17/h5-8,15-16H,9-14H2,1-4H3,(H,21,23)(H,22,25)
InChIKeyXDDLLWDYLIAGPJ-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.37
Rot. Bonds7

About 4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide

4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide (PubChem CID 111734297) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide
PubChem CID111734297
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1ccc(OC)cc1)N1CCC(CC(C)C)C1
InChIInChI=1S/C20H32N4O2/c1-15(2)13-16-9-12-24(14-16)20(21-3)23-11-10-22-19(25)17-5-7-18(26-4)8-6-17/h5-8,15-16H,9-14H2,1-4H3,(H,21,23)(H,22,25)
InChIKeyXDDLLWDYLIAGPJ-UHFFFAOYSA-N
XLogP2.37
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111734088
4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111746507
4-methoxy-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111143939
ethyl 1-[N-[2-[(4-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993274
tert-butyl N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111734082
N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734554
3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111734546
4-methoxy-N-[2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109449368
N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734876
4-methoxy-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110977357
N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide
CID 111734785
methyl N-[4-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]carbamate
CID 111734631

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide (CID 111734297) is 4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1ccc(OC)cc1)N1CCC(CC(C)C)C1.
What is the InChIKey of 4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide?
The InChIKey is XDDLLWDYLIAGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-15(2)13-16-9-12-24(14-16)20(21-3)23-11-10-22-19(25)17-5-7-18(26-4)8-6-17/h5-8,15-16H,9-14H2,1-4H3,(H,21,23)(H,22,25).
What are the key properties of 4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide?
4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide has a molecular weight of 360.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111734297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).