1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide

C20H22F2N2O4 — CID 3606191

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide
SMILESCOc1cc(CNC(=O)C2CN2Cc2cccc(OC(F)F)c2)cc(OC)c1
InChIInChI=1S/C20H22F2N2O4/c1-26-16-7-14(8-17(9-16)27-2)10-23-19(25)18-12-24(18)11-13-4-3-5-15(6-13)28-20(21)22/h3-9,18,20H,10-12H2,1-2H3,(H,23,25)
InChIKeyFZSDEWAVSGMKLV-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.81
Rot. Bonds9

About 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide

1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide (PubChem CID 3606191) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide
PubChem CID3606191
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide
SMILESCOc1cc(CNC(=O)C2CN2Cc2cccc(OC(F)F)c2)cc(OC)c1
InChIInChI=1S/C20H22F2N2O4/c1-26-16-7-14(8-17(9-16)27-2)10-23-19(25)18-12-24(18)11-13-4-3-5-15(6-13)28-20(21)22/h3-9,18,20H,10-12H2,1-2H3,(H,23,25)
InChIKeyFZSDEWAVSGMKLV-UHFFFAOYSA-N
XLogP2.81
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide
CID 3704873
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 49467029
2-[4-(difluoromethoxy)phenyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 32734290
(2R,6R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 94387178
N-[[3-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119763033
(2S,4S)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-methylpiperidine-4-carboxamide
CID 120629345
(3R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95873096
(3R)-1-cyclopropyl-N-[[3-(difluoromethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 94348927
(2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide
CID 56721089
N-[[4-(difluoromethoxy)phenyl]methyl]-1-[(3-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 118348909
N-[[3-(difluoromethoxy)phenyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 119762990
1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(difluoromethoxy)phenyl]methyl]urea
CID 169150536

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide (CID 3606191) is 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide is COc1cc(CNC(=O)C2CN2Cc2cccc(OC(F)F)c2)cc(OC)c1.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide?
The InChIKey is FZSDEWAVSGMKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-26-16-7-14(8-17(9-16)27-2)10-23-19(25)18-12-24(18)11-13-4-3-5-15(6-13)28-20(21)22/h3-9,18,20H,10-12H2,1-2H3,(H,23,25).
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide?
1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide has a molecular weight of 392.40 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide is sourced from PubChem (CID 3606191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).