2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide

C22H30N6O2 — CID 111347211

IUPAC2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
SMILESC/N=C(\NCC(=O)Nc1cccnc1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C22H30N6O2/c1-23-22(26-16-21(29)27-18-8-6-10-24-14-18)25-15-20(28-11-3-4-12-28)17-7-5-9-19(13-17)30-2/h5-10,13-14,20H,3-4,11-12,15-16H2,1-2H3,(H,27,29)(H2,23,25,26)
InChIKeyAUOYBDGGCDZOHH-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.03
Rot. Bonds8

About 2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide

2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide (PubChem CID 111347211) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
PubChem CID111347211
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
SMILESC/N=C(\NCC(=O)Nc1cccnc1)NCC(c1cccc(OC)c1)N1CCCC1
InChIInChI=1S/C22H30N6O2/c1-23-22(26-16-21(29)27-18-8-6-10-24-14-18)25-15-20(28-11-3-4-12-28)17-7-5-9-19(13-17)30-2/h5-10,13-14,20H,3-4,11-12,15-16H2,1-2H3,(H,27,29)(H2,23,25,26)
InChIKeyAUOYBDGGCDZOHH-UHFFFAOYSA-N
XLogP2.03
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.03
H-Bond Donors ≤ 53
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

2-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111312448
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179730
N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111346692
2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111659260
3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111347076
1-(2-methoxy-2-phenylethyl)-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111347015
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111347279
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111347191
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111346603
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111346715
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111346564
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide (CID 111347211) is 2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide is C/N=C(\NCC(=O)Nc1cccnc1)NCC(c1cccc(OC)c1)N1CCCC1.
What is the InChIKey of 2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
The InChIKey is AUOYBDGGCDZOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-23-22(26-16-21(29)27-18-8-6-10-24-14-18)25-15-20(28-11-3-4-12-28)17-7-5-9-19(13-17)30-2/h5-10,13-14,20H,3-4,11-12,15-16H2,1-2H3,(H,27,29)(H2,23,25,26).
What are the key properties of 2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide?
2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide has a molecular weight of 410.52 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 111347211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).