N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide

C17H21BrN2OS — CID 170129600

IUPACN-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide
SMILESCc1sc(C)c(CCN(CCNC=O)c2ccccc2)c1Br
InChIInChI=1S/C17H21BrN2OS/c1-13-16(17(18)14(2)22-13)8-10-20(11-9-19-12-21)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,19,21)
InChIKeyNKIRLGNTAXXLGL-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.92
Rot. Bonds8

About N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide

N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide (PubChem CID 170129600) has the molecular formula C17H21BrN2OS and a molecular weight of 381.34 g/mol. Its IUPAC name is N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide.

Molecular Properties

Compound NameN-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide
PubChem CID170129600
Molecular FormulaC17H21BrN2OS
Molecular Weight381.34 g/mol
Exact Mass380.06
IUPAC NameN-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide
SMILESCc1sc(C)c(CCN(CCNC=O)c2ccccc2)c1Br
InChIInChI=1S/C17H21BrN2OS/c1-13-16(17(18)14(2)22-13)8-10-20(11-9-19-12-21)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,19,21)
InChIKeyNKIRLGNTAXXLGL-UHFFFAOYSA-N
XLogP3.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide?
The IUPAC name of N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide (CID 170129600) is N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide.
What is the SMILES notation for N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide?
The canonical SMILES for N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide is Cc1sc(C)c(CCN(CCNC=O)c2ccccc2)c1Br.
What is the InChIKey of N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide?
The InChIKey is NKIRLGNTAXXLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2OS/c1-13-16(17(18)14(2)22-13)8-10-20(11-9-19-12-21)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,19,21).
What are the key properties of N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide?
N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide has a molecular weight of 381.34 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-[2-(4-bromo-2,5-dimethylthiophen-3-yl)ethyl]anilino]ethyl]formamide is sourced from PubChem (CID 170129600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).