N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C22H30N6O3 — CID 111925431

IUPACN-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C22H30N6O3/c1-23-22(26-9-8-25-21(29)16-5-4-7-24-14-16)27-17-6-10-28(15-17)18-11-19(30-2)13-20(12-18)31-3/h4-5,7,11-14,17H,6,8-10,15H2,1-3H3,(H,25,29)(H2,23,26,27)
InChIKeyVWGPMGSJUOXFGX-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.27
Rot. Bonds8

About N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111925431) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111925431
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC NameN-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C22H30N6O3/c1-23-22(26-9-8-25-21(29)16-5-4-7-24-14-16)27-17-6-10-28(15-17)18-11-19(30-2)13-20(12-18)31-3/h4-5,7,11-14,17H,6,8-10,15H2,1-3H3,(H,25,29)(H2,23,26,27)
InChIKeyVWGPMGSJUOXFGX-UHFFFAOYSA-N
XLogP1.27
TPSA100.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111925430
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111924727
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111925035
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111925024
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111925387
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111925034
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111924774
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111925527
N-[2-[[N'-methyl-N-(5-oxo-1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111913419
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]benzamide
CID 71863722

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111925431) is N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide is C/N=C(\NCCNC(=O)c1cccnc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is VWGPMGSJUOXFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-23-22(26-9-8-25-21(29)16-5-4-7-24-14-16)27-17-6-10-28(15-17)18-11-19(30-2)13-20(12-18)31-3/h4-5,7,11-14,17H,6,8-10,15H2,1-3H3,(H,25,29)(H2,23,26,27).
What are the key properties of N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111925431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).