3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate

C21H24ClNO3 — CID 18966607

IUPAC3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate
SMILESCC(C)=CCOC(=O)NCCOc1ccc(Cc2ccccc2)cc1Cl
InChIInChI=1S/C21H24ClNO3/c1-16(2)10-12-26-21(24)23-11-13-25-20-9-8-18(15-19(20)22)14-17-6-4-3-5-7-17/h3-10,15H,11-14H2,1-2H3,(H,23,24)
InChIKeyAFLNEJHMMGIRIA-UHFFFAOYSA-N
MW373.88 g/mol
LogP5.00
Rot. Bonds8

About 3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate

3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate (PubChem CID 18966607) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate.

Molecular Properties

Compound Name3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate
PubChem CID18966607
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate
SMILESCC(C)=CCOC(=O)NCCOc1ccc(Cc2ccccc2)cc1Cl
InChIInChI=1S/C21H24ClNO3/c1-16(2)10-12-26-21(24)23-11-13-25-20-9-8-18(15-19(20)22)14-17-6-4-3-5-7-17/h3-10,15H,11-14H2,1-2H3,(H,23,24)
InChIKeyAFLNEJHMMGIRIA-UHFFFAOYSA-N
XLogP5.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.88
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate
CID 54506520
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340
methyl N-[2-(2-chloro-4-fluorophenoxy)ethyl]carbamate
CID 113102971
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175
N-[2-(2-chloro-4-methylphenoxy)ethyl]acetamide
CID 71171524
1-[2-(4-benzyl-2-chlorophenoxy)ethyl]pyrrolidine
CID 10852867
2-[2-(prop-2-enoxycarbonylamino)ethoxy]benzoic acid
CID 166000723
benzyl N-[2-(4-tert-butyl-2-ethenylphenoxy)ethyl]carbamate
CID 171109304
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137
2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid
CID 67786358
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate?
The IUPAC name of 3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate (CID 18966607) is 3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate.
What is the SMILES notation for 3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate?
The canonical SMILES for 3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate is CC(C)=CCOC(=O)NCCOc1ccc(Cc2ccccc2)cc1Cl.
What is the InChIKey of 3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate?
The InChIKey is AFLNEJHMMGIRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-16(2)10-12-26-21(24)23-11-13-25-20-9-8-18(15-19(20)22)14-17-6-4-3-5-7-17/h3-10,15H,11-14H2,1-2H3,(H,23,24).
What are the key properties of 3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate?
3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate has a molecular weight of 373.88 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate is sourced from PubChem (CID 18966607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).