4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide

C12H19BrN2O2S — CID 114227354

IUPAC4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide
SMILESCCOC(CN)CC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H19BrN2O2S/c1-3-17-10(6-14)5-12(16)15(2)7-11-4-9(13)8-18-11/h4,8,10H,3,5-7,14H2,1-2H3
InChIKeyFPGWBYLRVYTVIK-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.22
Rot. Bonds7

About 4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide

4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide (PubChem CID 114227354) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide
PubChem CID114227354
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide
SMILESCCOC(CN)CC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H19BrN2O2S/c1-3-17-10(6-14)5-12(16)15(2)7-11-4-9(13)8-18-11/h4,8,10H,3,5-7,14H2,1-2H3
InChIKeyFPGWBYLRVYTVIK-UHFFFAOYSA-N
XLogP2.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbutanamide
CID 81087845
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanamide
CID 60947450
3-amino-N-[(4-bromothiophen-2-yl)methyl]-2-methoxy-N-methylpropanamide
CID 106112087
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 62670361
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanediamide
CID 54872226
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-methylsulfanylpropanamide
CID 55028858
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
CID 54984285
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
3-[[2-[(4-bromothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119912395

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide?
The IUPAC name of 4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide (CID 114227354) is 4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide.
What is the SMILES notation for 4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide?
The canonical SMILES for 4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide is CCOC(CN)CC(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide?
The InChIKey is FPGWBYLRVYTVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-3-17-10(6-14)5-12(16)15(2)7-11-4-9(13)8-18-11/h4,8,10H,3,5-7,14H2,1-2H3.
What are the key properties of 4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide?
4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide has a molecular weight of 335.27 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-bromothiophen-2-yl)methyl]-3-ethoxy-N-methylbutanamide is sourced from PubChem (CID 114227354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).