2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide

C21H25ClFN5O2 — CID 111917061

IUPAC2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C21H25ClFN5O2/c1-24-21(25-12-20(29)26-16-5-3-4-15(23)11-16)27-17-8-9-28(13-17)18-10-14(22)6-7-19(18)30-2/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,26,29)(H2,24,25,27)
InChIKeyRAFLXOCMMWDRRM-UHFFFAOYSA-N
MW433.92 g/mol
LogP2.87
Rot. Bonds6

About 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide

2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide (PubChem CID 111917061) has the molecular formula C21H25ClFN5O2 and a molecular weight of 433.92 g/mol. Its IUPAC name is 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
PubChem CID111917061
Molecular FormulaC21H25ClFN5O2
Molecular Weight433.92 g/mol
Exact Mass433.17
IUPAC Name2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1cccc(F)c1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C21H25ClFN5O2/c1-24-21(25-12-20(29)26-16-5-3-4-15(23)11-16)27-17-8-9-28(13-17)18-10-14(22)6-7-19(18)30-2/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,26,29)(H2,24,25,27)
InChIKeyRAFLXOCMMWDRRM-UHFFFAOYSA-N
XLogP2.87
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.87
H-Bond Donors ≤ 53
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-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111909338
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119150404
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111916961
N-[2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111916943
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111917049
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111916945
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111917043
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(thian-4-ylmethyl)guanidine
CID 119158461
propan-2-yl 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111916921
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111319163
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111917029

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide (CID 111917061) is 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide is C/N=C(\NCC(=O)Nc1cccc(F)c1)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide?
The InChIKey is RAFLXOCMMWDRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O2/c1-24-21(25-12-20(29)26-16-5-3-4-15(23)11-16)27-17-8-9-28(13-17)18-10-14(22)6-7-19(18)30-2/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,26,29)(H2,24,25,27).
What are the key properties of 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide?
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide has a molecular weight of 433.92 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111917061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).