2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide

C22H28FN5O3 — CID 111925697

IUPAC2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C22H28FN5O3/c1-24-22(25-13-21(29)26-16-6-4-15(23)5-7-16)27-17-8-9-28(14-17)18-10-19(30-2)12-20(11-18)31-3/h4-7,10-12,17H,8-9,13-14H2,1-3H3,(H,26,29)(H2,24,25,27)
InChIKeyBFFPHCDJHCUMNX-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.23
Rot. Bonds7

About 2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide

2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide (PubChem CID 111925697) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
PubChem CID111925697
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C22H28FN5O3/c1-24-22(25-13-21(29)26-16-6-4-15(23)5-7-16)27-17-8-9-28(14-17)18-10-19(30-2)12-20(11-18)31-3/h4-7,10-12,17H,8-9,13-14H2,1-3H3,(H,26,29)(H2,24,25,27)
InChIKeyBFFPHCDJHCUMNX-UHFFFAOYSA-N
XLogP2.23
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.23
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-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111924814
methyl N-[4-[[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111925528
N-(3-fluorophenyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111909338
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
N-(4-fluorophenyl)-2-[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]acetamide
CID 111018139
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111925547
N-(4-fluorophenyl)-2-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]acetamide
CID 111257049
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
2-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111917061
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]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111925024

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide (CID 111925697) is 2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide is C/N=C(\NCC(=O)Nc1ccc(F)cc1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
The InChIKey is BFFPHCDJHCUMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-24-22(25-13-21(29)26-16-6-4-15(23)5-7-16)27-17-8-9-28(14-17)18-10-19(30-2)12-20(11-18)31-3/h4-7,10-12,17H,8-9,13-14H2,1-3H3,(H,26,29)(H2,24,25,27).
What are the key properties of 2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide?
2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide has a molecular weight of 429.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111925697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).