1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide

C17H22F2N2O4 — CID 3704873

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide
SMILESCC1(C)OCC(CNC(=O)C2CN2Cc2cccc(OC(F)F)c2)O1
InChIInChI=1S/C17H22F2N2O4/c1-17(2)23-10-13(25-17)7-20-15(22)14-9-21(14)8-11-4-3-5-12(6-11)24-16(18)19/h3-6,13-14,16H,7-10H2,1-2H3,(H,20,22)
InChIKeyOUICTXAXRWHGMQ-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.74
Rot. Bonds7

About 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide

1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide (PubChem CID 3704873) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide
PubChem CID3704873
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide
SMILESCC1(C)OCC(CNC(=O)C2CN2Cc2cccc(OC(F)F)c2)O1
InChIInChI=1S/C17H22F2N2O4/c1-17(2)23-10-13(25-17)7-20-15(22)14-9-21(14)8-11-4-3-5-12(6-11)24-16(18)19/h3-6,13-14,16H,7-10H2,1-2H3,(H,20,22)
InChIKeyOUICTXAXRWHGMQ-UHFFFAOYSA-N
XLogP1.74
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(3,5-dimethoxyphenyl)methyl]aziridine-2-carboxamide
CID 3606191
(2S,4S)-4-amino-1-[[3-(difluoromethoxy)phenyl]methyl]-N,N-diethylpyrrolidine-2-carboxamide
CID 56721089
1-benzyl-N-(cyclopropylmethyl)aziridine-2-carboxamide
CID 5188811
(2R,6R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 94387178
2-bromo-N,N'-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanediamide
CID 22369352
2-[(2R)-4-benzylmorpholin-2-yl]-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]acetamide
CID 96542097
1-[[4-[2-[3-(difluoromethoxy)phenyl]ethyl]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930447
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2,3,3-tetrafluoropropanamide
CID 113264633
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 49467029
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-methylpyridine-2-carboxamide
CID 103762618
(3R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95873096
N-[[(3S)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 7646917

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide (CID 3704873) is 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide is CC1(C)OCC(CNC(=O)C2CN2Cc2cccc(OC(F)F)c2)O1.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide?
The InChIKey is OUICTXAXRWHGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-17(2)23-10-13(25-17)7-20-15(22)14-9-21(14)8-11-4-3-5-12(6-11)24-16(18)19/h3-6,13-14,16H,7-10H2,1-2H3,(H,20,22).
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide?
1-[[3-(difluoromethoxy)phenyl]methyl]-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide has a molecular weight of 356.37 g/mol, XLogP of 1.74, 7 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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]aziridine-2-carboxamide is sourced from PubChem (CID 3704873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).