4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide

C18H22Br2N2O2S — CID 44549084

IUPAC4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide
SMILESCN(C)CCCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIInChI=1S/C18H22Br2N2O2S/c1-22(2)8-3-9-24-16-5-4-13(10-15(16)20)6-7-21-18(23)17-11-14(19)12-25-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,21,23)
InChIKeyICHQIAXBNQJMTA-UHFFFAOYSA-N
MW490.26 g/mol
LogP4.58
Rot. Bonds9

About 4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide

4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 44549084) has the molecular formula C18H22Br2N2O2S and a molecular weight of 490.26 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide
PubChem CID44549084
Molecular FormulaC18H22Br2N2O2S
Molecular Weight490.26 g/mol
Exact Mass487.98
IUPAC Name4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide
SMILESCN(C)CCCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br
InChIInChI=1S/C18H22Br2N2O2S/c1-22(2)8-3-9-24-16-5-4-13(10-15(16)20)6-7-21-18(23)17-11-14(19)12-25-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,21,23)
InChIKeyICHQIAXBNQJMTA-UHFFFAOYSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.26
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(2-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 1245830
N-(3-bromo-4-(2-(pyrrolidin-1-yl)ethoxy)phenethyl)-4-bromothiophene-2-carboxamide
CID 44549085
N-(3-bromo-4-(2-(dimethylamino)ethoxy)phenethyl)-4-bromothiophene-2-carboxamide
CID 44549086
4-bromo-N-(3-bromo-4-(2-(2-methylpyrrolidin-1-yl)ethoxy)phenethyl)thiophene-2-carboxamide
CID 45267023
4-butoxy-N-[2-(thiophen-2-yl)ethyl]benzamide
CID 4920966
N-[2-(4-methoxyphenyl)ethyl]-1-(2-thienylcarbonyl)-4-piperidinecarboxamide
CID 1075567
[4-[(3-Bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 1131718
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
CID 4876247
N-(5-bromo-2-methoxybenzyl)-2-thien-2-ylacetamide
CID 20885194
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
CID 134141963
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide
CID 134152840
N-[2-(4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 793928

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide (CID 44549084) is 4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide is CN(C)CCCOc1ccc(CCNC(=O)c2cc(Br)cs2)cc1Br.
What is the InChIKey of 4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is ICHQIAXBNQJMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Br2N2O2S/c1-22(2)8-3-9-24-16-5-4-13(10-15(16)20)6-7-21-18(23)17-11-14(19)12-25-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,21,23).
What are the key properties of 4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide?
4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 490.26 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 44549084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).