5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

C16H18BrN3O2 — CID 166220000

IUPAC5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(CCCn1ccnc1)C(=O)C1Cc2cc(Br)ccc2O1
InChIInChI=1S/C16H18BrN3O2/c1-19(6-2-7-20-8-5-18-11-20)16(21)15-10-12-9-13(17)3-4-14(12)22-15/h3-5,8-9,11,15H,2,6-7,10H2,1H3
InChIKeyGMSHPOPIGXQCLC-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.50
Rot. Bonds5

About 5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide

5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 166220000) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID166220000
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(CCCn1ccnc1)C(=O)C1Cc2cc(Br)ccc2O1
InChIInChI=1S/C16H18BrN3O2/c1-19(6-2-7-20-8-5-18-11-20)16(21)15-10-12-9-13(17)3-4-14(12)22-15/h3-5,8-9,11,15H,2,6-7,10H2,1H3
InChIKeyGMSHPOPIGXQCLC-UHFFFAOYSA-N
XLogP2.50
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94183027
(2R)-5-chloro-N-(2-imidazol-1-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94017066
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44909036
5-bromo-2,3-dihydro-1-benzofuran-2-carboxamide
CID 130734966
trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-N-methyl-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 97071504
(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 86722810
N-butyl-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698834
5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
CID 65307454
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
6-bromo-N-(3-imidazol-1-ylpropyl)-N-methylquinazolin-4-amine
CID 133376543
(4E,5S)-5-(3-bromophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 98323264
1-[3-imidazol-1-ylpropyl(methyl)amino]propan-2-ol
CID 62334128

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 166220000) is 5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is CN(CCCn1ccnc1)C(=O)C1Cc2cc(Br)ccc2O1.
What is the InChIKey of 5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is GMSHPOPIGXQCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-19(6-2-7-20-8-5-18-11-20)16(21)15-10-12-9-13(17)3-4-14(12)22-15/h3-5,8-9,11,15H,2,6-7,10H2,1H3.
What are the key properties of 5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide?
5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 364.24 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166220000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).