propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate

C22H27FN2O4 — CID 7481921

IUPACpropyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate
SMILESCCCO/C(=N\C(=O)c1cccc(F)c1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H27FN2O4/c1-5-13-29-22(24-21(26)17-7-6-8-18(23)15-17)25(2)12-11-16-9-10-19(27-3)20(14-16)28-4/h6-10,14-15H,5,11-13H2,1-4H3/b24-22-
InChIKeyUBRTZQMTQDLYBL-GYHWCHFESA-N
MW402.47 g/mol
LogP3.94
Rot. Bonds8

About propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate

propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate (PubChem CID 7481921) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate.

Molecular Properties

Compound Namepropyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate
PubChem CID7481921
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Namepropyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate
SMILESCCCO/C(=N\C(=O)c1cccc(F)c1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H27FN2O4/c1-5-13-29-22(24-21(26)17-7-6-8-18(23)15-17)25(2)12-11-16-9-10-19(27-3)20(14-16)28-4/h6-10,14-15H,5,11-13H2,1-4H3/b24-22-
InChIKeyUBRTZQMTQDLYBL-GYHWCHFESA-N
XLogP3.94
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
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

2-methoxyethyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(furan-2-carbonyl)-N-methylcarbamimidate
CID 7301876
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 42695653
1-[2-(3-fluorophenyl)ethyl]-1-methylurea
CID 115168709
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 26826251
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 4781116
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9468496
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088484
2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetamide;hydrochloride
CID 66591267
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111241425
2-(4-benzoylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 24979721
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340

Frequently Asked Questions

What is the IUPAC name of propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate?
The IUPAC name of propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate (CID 7481921) is propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate.
What is the SMILES notation for propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate?
The canonical SMILES for propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate is CCCO/C(=N\C(=O)c1cccc(F)c1)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate?
The InChIKey is UBRTZQMTQDLYBL-GYHWCHFESA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-5-13-29-22(24-21(26)17-7-6-8-18(23)15-17)25(2)12-11-16-9-10-19(27-3)20(14-16)28-4/h6-10,14-15H,5,11-13H2,1-4H3/b24-22-.
What are the key properties of propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate?
propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate has a molecular weight of 402.47 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(3-fluorobenzoyl)-N-methylcarbamimidate is sourced from PubChem (CID 7481921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).