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

C21H22ClNO3 — CID 54506520

IUPAC2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate
SMILESC#CC(C)(C)OC(=O)NCCOc1ccc(Cc2ccccc2)cc1Cl
InChIInChI=1S/C21H22ClNO3/c1-4-21(2,3)26-20(24)23-12-13-25-19-11-10-17(15-18(19)22)14-16-8-6-5-7-9-16/h1,5-11,15H,12-14H2,2-3H3,(H,23,24)
InChIKeyYGCCBWNKAZWLMN-UHFFFAOYSA-N
MW371.86 g/mol
LogP4.45
Rot. Bonds7

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

2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate (PubChem CID 54506520) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate
PubChem CID54506520
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate
SMILESC#CC(C)(C)OC(=O)NCCOc1ccc(Cc2ccccc2)cc1Cl
InChIInChI=1S/C21H22ClNO3/c1-4-21(2,3)26-20(24)23-12-13-25-19-11-10-17(15-18(19)22)14-16-8-6-5-7-9-16/h1,5-11,15H,12-14H2,2-3H3,(H,23,24)
InChIKeyYGCCBWNKAZWLMN-UHFFFAOYSA-N
XLogP4.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 18966722
3-methylbut-2-enyl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate
CID 18966607
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
1-[2-(4-benzyl-2-chlorophenoxy)ethyl]pyrrolidine
CID 10852867
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340
methyl N-[2-(2-chloro-4-fluorophenoxy)ethyl]carbamate
CID 113102971
2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid
CID 67786358
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
1-[2-(2-chlorophenoxy)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 112970590
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate?
The IUPAC name of 2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate (CID 54506520) is 2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate?
The canonical SMILES for 2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate is C#CC(C)(C)OC(=O)NCCOc1ccc(Cc2ccccc2)cc1Cl.
What is the InChIKey of 2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate?
The InChIKey is YGCCBWNKAZWLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-4-21(2,3)26-20(24)23-12-13-25-19-11-10-17(15-18(19)22)14-16-8-6-5-7-9-16/h1,5-11,15H,12-14H2,2-3H3,(H,23,24).
What are the key properties of 2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate?
2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate has a molecular weight of 371.86 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl N-[2-(4-benzyl-2-chlorophenoxy)ethyl]carbamate is sourced from PubChem (CID 54506520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).