N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide

C19H17N5O2 — CID 90575079

IUPACN-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide
SMILESCc1ccccc1OCC#CCNC(=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C19H17N5O2/c1-15-7-2-3-10-18(15)26-12-5-4-11-20-19(25)16-8-6-9-17(13-16)24-14-21-22-23-24/h2-3,6-10,13-14H,11-12H2,1H3,(H,20,25)
InChIKeyRNMJKJDDSILEMU-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.78
Rot. Bonds5

About N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide

N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide (PubChem CID 90575079) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide
PubChem CID90575079
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC NameN-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide
SMILESCc1ccccc1OCC#CCNC(=O)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C19H17N5O2/c1-15-7-2-3-10-18(15)26-12-5-4-11-20-19(25)16-8-6-9-17(13-16)24-14-21-22-23-24/h2-3,6-10,13-14H,11-12H2,1H3,(H,20,25)
InChIKeyRNMJKJDDSILEMU-UHFFFAOYSA-N
XLogP1.78
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-3-(tetrazol-1-yl)benzamide
CID 862130
N-[3-(2-fluorophenoxy)propyl]-3-(tetrazol-1-yl)benzamide
CID 39483104
3-(tetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34554477
N-[2-(3-methylphenoxy)ethyl]-3-(tetrazol-1-yl)benzamide
CID 31916303
N-(2-amino-2-methylpropyl)-3-(tetrazol-1-yl)benzamide;hydrochloride
CID 119627787
5-[(2-methylphenoxy)methyl]-N-[3-(tetrazol-1-yl)phenyl]furan-2-carboxamide
CID 43845083
N-[(2R)-2-phenylpropyl]-3-(tetrazol-1-yl)benzamide
CID 93240510
tert-butyl N-[2-[[3-(tetrazol-1-yl)benzoyl]amino]ethyl]carbamate
CID 51095808
N-(4,5-dimethoxy-2-methylphenyl)-3-(tetrazol-1-yl)benzamide
CID 26209349
N-[2-(2-ethylanilino)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide
CID 31303419
N-(3,3-diphenylpropyl)-3-(tetrazol-1-yl)benzamide
CID 26881046
N-(cyclohexylmethyl)-3-(tetrazol-1-yl)benzamide
CID 42997884

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide?
The IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide (CID 90575079) is N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide.
What is the SMILES notation for N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide?
The canonical SMILES for N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide is Cc1ccccc1OCC#CCNC(=O)c1cccc(-n2cnnn2)c1.
What is the InChIKey of N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide?
The InChIKey is RNMJKJDDSILEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-15-7-2-3-10-18(15)26-12-5-4-11-20-19(25)16-8-6-9-17(13-16)24-14-21-22-23-24/h2-3,6-10,13-14H,11-12H2,1H3,(H,20,25).
What are the key properties of N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide?
N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide has a molecular weight of 347.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 90575079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).