N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide

C22H26N6O — CID 646042

IUPACN-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide
SMILESCc1cccc(NC(=O)Cn2nnc(-c3ccc(CN4CCCC4)cc3)n2)c1C
InChIInChI=1S/C22H26N6O/c1-16-6-5-7-20(17(16)2)23-21(29)15-28-25-22(24-26-28)19-10-8-18(9-11-19)14-27-12-3-4-13-27/h5-11H,3-4,12-15H2,1-2H3,(H,23,29)
InChIKeySQHVGTAOPROCLL-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.19
Rot. Bonds6

About N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide

N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide (PubChem CID 646042) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide
PubChem CID646042
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC NameN-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide
SMILESCc1cccc(NC(=O)Cn2nnc(-c3ccc(CN4CCCC4)cc3)n2)c1C
InChIInChI=1S/C22H26N6O/c1-16-6-5-7-20(17(16)2)23-21(29)15-28-25-22(24-26-28)19-10-8-18(9-11-19)14-27-12-3-4-13-27/h5-11H,3-4,12-15H2,1-2H3,(H,23,29)
InChIKeySQHVGTAOPROCLL-UHFFFAOYSA-N
XLogP3.19
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cyclobutanecarboxylic acid (3-{2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-2H-tetrazol-5-yl}-phenyl)-amide
CID 651981
N-(2-{2-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethyl]-2H-tetrazol-5-yl}-phenyl)-propionamide
CID 650750
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(5-p-tolyl-tetrazol-2-yl)-ethanone
CID 863239
N-(2,5-dimethylphenyl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]acetamide
CID 1136633
2-[5-(2-fluorophenyl)-2-tetrazolyl]-N-[2-oxo-2-[(phenylmethyl)amino]ethyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 1143706
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(5-p-tolyl-tetrazol-2-yl)-ethanone
CID 1175395
N-[2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-3-methylbutanamide
CID 1440203
N-(2,6-dimethylphenyl)-2-[5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]tetrazol-2-yl]acetamide
CID 1462999
N-(tert-Butylcarbamoyl-methyl)-2-[5-(2-fluoro-phenyl)-tetrazol-2-yl]-N-(5,6,7,8-tetrahydro-naphthalen-1-yl)-acetamide
CID 3190063
N-tert-Butyl-2-[{2-[5-(2-fluoro-phenyl)-tetrazol-2-yl]-acetyl}-(5,6,7,8-tetrahydro-naphthalen-1-yl)-amino]-butyramide
CID 3190066
N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]acetamide
CID 135372350
N,N-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]acetamide
CID 135372491

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide (CID 646042) is N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide is Cc1cccc(NC(=O)Cn2nnc(-c3ccc(CN4CCCC4)cc3)n2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide?
The InChIKey is SQHVGTAOPROCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-16-6-5-7-20(17(16)2)23-21(29)15-28-25-22(24-26-28)19-10-8-18(9-11-19)14-27-12-3-4-13-27/h5-11H,3-4,12-15H2,1-2H3,(H,23,29).
What are the key properties of N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide has a molecular weight of 390.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 646042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).