N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide

C18H14BrN3O2 — CID 90576394

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C18H14BrN3O2/c19-14-4-3-5-15(11-14)24-9-2-1-8-20-18(23)13-6-7-16-17(10-13)22-12-21-16/h3-7,10-12H,8-9H2,(H,20,23)(H,21,22)
InChIKeyNNIFSLLKFKZLGK-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.14
Rot. Bonds4

About N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide

N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide (PubChem CID 90576394) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide
PubChem CID90576394
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C18H14BrN3O2/c19-14-4-3-5-15(11-14)24-9-2-1-8-20-18(23)13-6-7-16-17(10-13)22-12-21-16/h3-7,10-12H,8-9H2,(H,20,23)(H,21,22)
InChIKeyNNIFSLLKFKZLGK-UHFFFAOYSA-N
XLogP3.14
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
CID 90576480
N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide
CID 90578009
N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide
CID 90576459
3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580109
N-[4-(3-bromophenoxy)but-2-ynyl]furan-3-carboxamide
CID 90576631
N-[4-(3-bromophenoxy)but-2-ynyl]-1H-indole-3-carboxamide
CID 90576568
N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide
CID 90576537
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90576385
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
CID 90576482

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide (CID 90576394) is N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide is O=C(NCC#CCOc1cccc(Br)c1)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is NNIFSLLKFKZLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c19-14-4-3-5-15(11-14)24-9-2-1-8-20-18(23)13-6-7-16-17(10-13)22-12-21-16/h3-7,10-12H,8-9H2,(H,20,23)(H,21,22).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 384.23 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90576394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).