1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide

C14H21BrN2O2S — CID 114829337

IUPAC1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide
SMILESCCOC1CC(N)(C(=O)NCc2cc(Br)cs2)C1(C)C
InChIInChI=1S/C14H21BrN2O2S/c1-4-19-11-6-14(16,13(11,2)3)12(18)17-7-10-5-9(15)8-20-10/h5,8,11H,4,6-7,16H2,1-3H3,(H,17,18)
InChIKeyISFQWHSJOQEHPX-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.66
Rot. Bonds5

About 1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide

1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide (PubChem CID 114829337) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide
PubChem CID114829337
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide
SMILESCCOC1CC(N)(C(=O)NCc2cc(Br)cs2)C1(C)C
InChIInChI=1S/C14H21BrN2O2S/c1-4-19-11-6-14(16,13(11,2)3)12(18)17-7-10-5-9(15)8-20-10/h5,8,11H,4,6-7,16H2,1-3H3,(H,17,18)
InChIKeyISFQWHSJOQEHPX-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide
CID 105055895
1-amino-N-(cyanomethyl)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide
CID 114828942
1-amino-3-ethoxy-2,2-dimethyl-N-prop-2-enylcyclobutane-1-carboxamide
CID 114827944
1-amino-3-ethoxy-N-(4-hydroxybutyl)-2,2-dimethylcyclobutane-1-carboxamide
CID 106842172
1-amino-3-ethoxy-2,2-dimethyl-N-[(3-methylcyclopentyl)methyl]cyclobutane-1-carboxamide
CID 107413102
1-amino-3-ethoxy-2,2-dimethyl-N-[(1-methylcyclohexyl)methyl]cyclobutane-1-carboxamide
CID 105056190
1-amino-N-[2-(diethylamino)ethyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide
CID 114827775
1-amino-3-ethoxy-N-(2-ethylphenyl)-2,2-dimethylcyclobutane-1-carboxamide
CID 114827880
7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946144
1-amino-3-ethoxy-N-(4-hydroxy-2,2-dimethylbutyl)-2,2-dimethylcyclobutane-1-carboxamide
CID 106147921
1-amino-3-ethoxy-N-[2-(2-methoxyethoxy)ethyl]-2,2-dimethylcyclobutane-1-carboxamide
CID 114829054
1-amino-3-ethoxy-2,2-dimethyl-N-(thiolan-3-ylmethyl)cyclobutane-1-carboxamide
CID 107295997

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide?
The IUPAC name of 1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide (CID 114829337) is 1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide?
The canonical SMILES for 1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide is CCOC1CC(N)(C(=O)NCc2cc(Br)cs2)C1(C)C.
What is the InChIKey of 1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide?
The InChIKey is ISFQWHSJOQEHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-4-19-11-6-14(16,13(11,2)3)12(18)17-7-10-5-9(15)8-20-10/h5,8,11H,4,6-7,16H2,1-3H3,(H,17,18).
What are the key properties of 1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide?
1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide has a molecular weight of 361.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxamide is sourced from PubChem (CID 114829337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).