N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide

C18H17Cl2NO3 — CID 86663862

IUPACN-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide
SMILESO=C(C1OC1c1ccc(Cl)c(Cl)c1)N(CCO)Cc1ccccc1
InChIInChI=1S/C18H17Cl2NO3/c19-14-7-6-13(10-15(14)20)16-17(24-16)18(23)21(8-9-22)11-12-4-2-1-3-5-12/h1-7,10,16-17,22H,8-9,11H2
InChIKeyWTMHLPZLVBVJDB-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.45
Rot. Bonds6

About N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide

N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide (PubChem CID 86663862) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide
PubChem CID86663862
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC NameN-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide
SMILESO=C(C1OC1c1ccc(Cl)c(Cl)c1)N(CCO)Cc1ccccc1
InChIInChI=1S/C18H17Cl2NO3/c19-14-7-6-13(10-15(14)20)16-17(24-16)18(23)21(8-9-22)11-12-4-2-1-3-5-12/h1-7,10,16-17,22H,8-9,11H2
InChIKeyWTMHLPZLVBVJDB-UHFFFAOYSA-N
XLogP3.45
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-benzyl-N-(2-hydroxyethyl)-3-phenyloxirane-2-carboxamide
CID 87277751
N-benzyl-3-bromo-4-chloro-N-(2-hydroxyethyl)benzamide
CID 103844027
N-benzyl-3-(3,4-dichlorophenoxy)-N-(2-hydroxyethyl)propanamide
CID 113222065
N'-benzyl-N,N,N'-tris(2-hydroxyethyl)oxamide
CID 108509868
1-N,3-N-dibenzyl-1-N,3-N-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide
CID 3309530
N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 71897841
N-benzyl-1-(2,5-dichlorobenzoyl)-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide
CID 78860043
N-benzyl-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79600654
4-amino-N-benzyl-2-chloro-N-(2-hydroxyethyl)benzamide
CID 61107477
N,N,3-tribenzyloxirane-2-carboxamide
CID 134872311
N-benzyl-N-tert-butyl-3,4-dichlorobenzamide
CID 888438
N-benzyl-7-chloro-N-(2-hydroxyethyl)quinoline-2-carboxamide
CID 111969900

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide?
The IUPAC name of N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide (CID 86663862) is N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide.
What is the SMILES notation for N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide?
The canonical SMILES for N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide is O=C(C1OC1c1ccc(Cl)c(Cl)c1)N(CCO)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide?
The InChIKey is WTMHLPZLVBVJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c19-14-7-6-13(10-15(14)20)16-17(24-16)18(23)21(8-9-22)11-12-4-2-1-3-5-12/h1-7,10,16-17,22H,8-9,11H2.
What are the key properties of N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide?
N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide has a molecular weight of 366.24 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)oxirane-2-carboxamide is sourced from PubChem (CID 86663862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).