N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide

C22H17N3O2 — CID 90578009

IUPACN-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC#CCOc1cccc2ccccc12)c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H17N3O2/c26-22(17-10-11-19-20(14-17)25-15-24-19)23-12-3-4-13-27-21-9-5-7-16-6-1-2-8-18(16)21/h1-2,5-11,14-15H,12-13H2,(H,23,26)(H,24,25)
InChIKeyQUVHUNZGYVEIKE-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.53
Rot. Bonds4

About N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide

N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide (PubChem CID 90578009) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide
PubChem CID90578009
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC NameN-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC#CCOc1cccc2ccccc12)c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H17N3O2/c26-22(17-10-11-19-20(14-17)25-15-24-19)23-12-3-4-13-27-21-9-5-7-16-6-1-2-8-18(16)21/h1-2,5-11,14-15H,12-13H2,(H,23,26)(H,24,25)
InChIKeyQUVHUNZGYVEIKE-UHFFFAOYSA-N
XLogP3.53
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.53
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-naphthalen-1-yloxybut-2-ynyl)benzamide
CID 90578060
N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 90576394
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 31871647
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
N-[2-[[2-(2-ethoxyphenoxy)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108541140
6-methoxy-N-(4-naphthalen-1-yloxybut-2-ynyl)-1H-indole-2-carboxamide
CID 90578229
N-[(1-hydroxynaphthalen-2-yl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 141213990
N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide
CID 63731791
N-(2-amino-2-oxoethyl)-3H-benzimidazole-5-carboxamide
CID 43400555
5-bromo-N-(4-naphthalen-1-yloxybut-2-ynyl)furan-2-carboxamide
CID 90578147
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 146025489

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide (CID 90578009) is N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide is O=C(NCC#CCOc1cccc2ccccc12)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is QUVHUNZGYVEIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c26-22(17-10-11-19-20(14-17)25-15-24-19)23-12-3-4-13-27-21-9-5-7-16-6-1-2-8-18(16)21/h1-2,5-11,14-15H,12-13H2,(H,23,26)(H,24,25).
What are the key properties of N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide?
N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90578009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).