4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide

C23H29F2N5O2 — CID 111921531

IUPAC4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(CN/C(=N\C)NC2CCN(c3ccccc3OC(F)F)C2)cc1
InChIInChI=1S/C23H29F2N5O2/c1-3-27-21(31)17-10-8-16(9-11-17)14-28-23(26-2)29-18-12-13-30(15-18)19-6-4-5-7-20(19)32-22(24)25/h4-11,18,22H,3,12-15H2,1-2H3,(H,27,31)(H2,26,28,29)
InChIKeyAPKAQNZCZPVRPM-UHFFFAOYSA-N
MW445.51 g/mol
LogP2.98
Rot. Bonds8

About 4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide

4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide (PubChem CID 111921531) has the molecular formula C23H29F2N5O2 and a molecular weight of 445.51 g/mol. Its IUPAC name is 4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
PubChem CID111921531
Molecular FormulaC23H29F2N5O2
Molecular Weight445.51 g/mol
Exact Mass445.23
IUPAC Name4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(CN/C(=N\C)NC2CCN(c3ccccc3OC(F)F)C2)cc1
InChIInChI=1S/C23H29F2N5O2/c1-3-27-21(31)17-10-8-16(9-11-17)14-28-23(26-2)29-18-12-13-30(15-18)19-6-4-5-7-20(19)32-22(24)25/h4-11,18,22H,3,12-15H2,1-2H3,(H,27,31)(H2,26,28,29)
InChIKeyAPKAQNZCZPVRPM-UHFFFAOYSA-N
XLogP2.98
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.98
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

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111921509
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111921722
N-[3-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111921478
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111921921
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111922145
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111922035
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111921850
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111921686
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111921491
N-cyclohexyl-2-[[[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111921655
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111921724
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111921463

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide (CID 111921531) is 4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1ccc(CN/C(=N\C)NC2CCN(c3ccccc3OC(F)F)C2)cc1.
What is the InChIKey of 4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
The InChIKey is APKAQNZCZPVRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O2/c1-3-27-21(31)17-10-8-16(9-11-17)14-28-23(26-2)29-18-12-13-30(15-18)19-6-4-5-7-20(19)32-22(24)25/h4-11,18,22H,3,12-15H2,1-2H3,(H,27,31)(H2,26,28,29).
What are the key properties of 4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide?
4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide has a molecular weight of 445.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 111921531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).