6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide

C24H29BrN2O2 — CID 45155048

IUPAC6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC(c2ccc(C(C)(C)C)cc2)N(C)C)oc2cc(Br)ccc12
InChIInChI=1S/C24H29BrN2O2/c1-15-19-12-11-18(25)13-21(19)29-22(15)23(28)26-14-20(27(5)6)16-7-9-17(10-8-16)24(2,3)4/h7-13,20H,14H2,1-6H3,(H,26,28)
InChIKeyYUYDHLUZISRMDR-UHFFFAOYSA-N
MW457.41 g/mol
LogP5.83
Rot. Bonds5

About 6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide

6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 45155048) has the molecular formula C24H29BrN2O2 and a molecular weight of 457.41 g/mol. Its IUPAC name is 6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID45155048
Molecular FormulaC24H29BrN2O2
Molecular Weight457.41 g/mol
Exact Mass456.14
IUPAC Name6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC(c2ccc(C(C)(C)C)cc2)N(C)C)oc2cc(Br)ccc12
InChIInChI=1S/C24H29BrN2O2/c1-15-19-12-11-18(25)13-21(19)29-22(15)23(28)26-14-20(27(5)6)16-7-9-17(10-8-16)24(2,3)4/h7-13,20H,14H2,1-6H3,(H,26,28)
InChIKeyYUYDHLUZISRMDR-UHFFFAOYSA-N
XLogP5.83
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-N-[(2S)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide
CID 35575481
6-bromo-N-[(2R)-2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-4-oxochromene-2-carboxamide
CID 35575980
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35577324
N-[2-(dimethylamino)-2-phenylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 52988413
5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35576709
6-bromo-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-oxochromene-2-carboxamide
CID 45155004
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 35575488
4-tert-butyl-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 45001444
6-bromo-3-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 146052711
5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide
CID 9119619
7-bromo-N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide;hydrochloride
CID 52988347
N-[2-(diethylamino)-2-phenylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 18167066

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide (CID 45155048) is 6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCC(c2ccc(C(C)(C)C)cc2)N(C)C)oc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is YUYDHLUZISRMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O2/c1-15-19-12-11-18(25)13-21(19)29-22(15)23(28)26-14-20(27(5)6)16-7-9-17(10-8-16)24(2,3)4/h7-13,20H,14H2,1-6H3,(H,26,28).
What are the key properties of 6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide?
6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 457.41 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(4-tert-butylphenyl)-2-(dimethylamino)ethyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 45155048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).