6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide

C21H21N3O — CID 172674466

IUPAC6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide
SMILESCC(C)(C)C#Cc1ccc2cc(C(=O)NCc3ncc[nH]3)ccc2c1
InChIInChI=1S/C21H21N3O/c1-21(2,3)9-8-15-4-5-17-13-18(7-6-16(17)12-15)20(25)24-14-19-22-10-11-23-19/h4-7,10-13H,14H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyCDVDMOXKCMIGJN-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.89
Rot. Bonds3

About 6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide

6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide (PubChem CID 172674466) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide
PubChem CID172674466
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide
SMILESCC(C)(C)C#Cc1ccc2cc(C(=O)NCc3ncc[nH]3)ccc2c1
InChIInChI=1S/C21H21N3O/c1-21(2,3)9-8-15-4-5-17-13-18(7-6-16(17)12-15)20(25)24-14-19-22-10-11-23-19/h4-7,10-13H,14H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyCDVDMOXKCMIGJN-UHFFFAOYSA-N
XLogP3.89
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide?
The IUPAC name of 6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide (CID 172674466) is 6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide.
What is the SMILES notation for 6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide?
The canonical SMILES for 6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide is CC(C)(C)C#Cc1ccc2cc(C(=O)NCc3ncc[nH]3)ccc2c1.
What is the InChIKey of 6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide?
The InChIKey is CDVDMOXKCMIGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-21(2,3)9-8-15-4-5-17-13-18(7-6-16(17)12-15)20(25)24-14-19-22-10-11-23-19/h4-7,10-13H,14H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide?
6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)naphthalene-2-carboxamide is sourced from PubChem (CID 172674466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).