5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide

C21H23BrN2O2 — CID 9119619

IUPAC5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC[C@H](Cc2ccccc2)N(C)C)oc2ccc(Br)cc12
InChIInChI=1S/C21H23BrN2O2/c1-14-18-12-16(22)9-10-19(18)26-20(14)21(25)23-13-17(24(2)3)11-15-7-5-4-6-8-15/h4-10,12,17H,11,13H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyCJYUXEWZCCOMEF-KRWDZBQOSA-N
MW415.33 g/mol
LogP4.41
Rot. Bonds6

About 5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide

5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 9119619) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID9119619
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC[C@H](Cc2ccccc2)N(C)C)oc2ccc(Br)cc12
InChIInChI=1S/C21H23BrN2O2/c1-14-18-12-16(22)9-10-19(18)26-20(14)21(25)23-13-17(24(2)3)11-15-7-5-4-6-8-15/h4-10,12,17H,11,13H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyCJYUXEWZCCOMEF-KRWDZBQOSA-N
XLogP4.41
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-fluorobenzamide
CID 34957506
5-bromo-3-methyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 852717
5-bromo-N-ethyl-3-methyl-N-phenyl-1-benzofuran-2-carboxamide
CID 18190752
5-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 24611724
5-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 103767302
(2S)-2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 107822156
5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 4807750
5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35344004
5-bromo-3-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 60557641
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 107847340
5-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 79246940
N-(1-aminopropan-2-yl)-5-bromo-N,3-dimethyl-1-benzofuran-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide (CID 9119619) is 5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC[C@H](Cc2ccccc2)N(C)C)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is CJYUXEWZCCOMEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-14-18-12-16(22)9-10-19(18)26-20(14)21(25)23-13-17(24(2)3)11-15-7-5-4-6-8-15/h4-10,12,17H,11,13H2,1-3H3,(H,23,25)/t17-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide?
5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 415.33 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9119619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).