N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide

C21H22N6O3 — CID 650575

IUPACN-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide
SMILESCCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)C3CC3)n2)cc1
InChIInChI=1S/C21H22N6O3/c1-2-30-16-11-9-15(10-12-16)22-19(28)13-27-25-20(24-26-27)17-5-3-4-6-18(17)23-21(29)14-7-8-14/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,22,28)(H,23,29)
InChIKeyPNEPUJAZXOHCTC-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.73
Rot. Bonds8

About N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide

N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide (PubChem CID 650575) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide
PubChem CID650575
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC NameN-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide
SMILESCCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)C3CC3)n2)cc1
InChIInChI=1S/C21H22N6O3/c1-2-30-16-11-9-15(10-12-16)22-19(28)13-27-25-20(24-26-27)17-5-3-4-6-18(17)23-21(29)14-7-8-14/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,22,28)(H,23,29)
InChIKeyPNEPUJAZXOHCTC-UHFFFAOYSA-N
XLogP2.73
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(2-fluorophenyl)-2H-tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 579006
2-((3-((4-(1H-tetrazol-5-yl)benzyl)(methyl)amino)propyl)(methyl)amino)-N-(4-phenoxyphenyl)acetamide
CID 44567664
3-{2-[5-(4-Propoxy-phenyl)-tetrazol-2-yl]-acetylamino}-benzoic acid methyl ester
CID 645014
N-(2-{2-[(4-Ethoxy-phenylcarbamoyl)-methyl]-2H-tetrazol-5-yl}-phenyl)-butyramide
CID 645244
N-(2-{2-[(4-Ethoxy-phenylcarbamoyl)-methyl]-2H-tetrazol-5-yl}-phenyl)-propionamide
CID 646108
N-(2-{2-[(4-Methoxy-phenylcarbamoyl)-methyl]-2H-tetrazol-5-yl}-phenyl)-butyramide
CID 646949
2-[5-(2-Amino-phenyl)-tetrazol-2-yl]-N-(3-methoxy-phenyl)-acetamide
CID 652080
2-[5-(2-Amino-phenyl)-tetrazol-2-yl]-N-(3,4-dimethoxy-phenyl)-acetamide
CID 656361
2-[5-[4-(Dimethylamino)phenyl]tetrazol-2-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 1373940
2-[5-(2-Aminophenyl)-2-tetrazolyl]-1-[4-(4-methoxyphenyl)-1-piperazinyl]ethanone
CID 1428855
Cyclohexanecarboxylic acid (4-{2-[(4-methoxy-benzylcarbamoyl)-methyl]-2H-tetrazol-5-yl}-phenyl)-amide
CID 1452551
Cyclohexanecarboxylic acid (2-{2-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-2H-tetrazol-5-yl}-phenyl)-amide
CID 1463733

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide (CID 650575) is N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide is CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)C3CC3)n2)cc1.
What is the InChIKey of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is PNEPUJAZXOHCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-2-30-16-11-9-15(10-12-16)22-19(28)13-27-25-20(24-26-27)17-5-3-4-6-18(17)23-21(29)14-7-8-14/h3-6,9-12,14H,2,7-8,13H2,1H3,(H,22,28)(H,23,29).
What are the key properties of N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide?
N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 406.45 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(4-ethoxyanilino)-2-oxoethyl]tetrazol-5-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 650575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).