[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C17H13Cl2N5O3 — CID 2571261

IUPAC[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cnnn2)cc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2N5O3/c18-13-4-1-12(15(19)7-13)8-20-16(25)9-27-17(26)11-2-5-14(6-3-11)24-10-21-22-23-24/h1-7,10H,8-9H2,(H,20,25)
InChIKeyQBXZFFIBQUKAHQ-UHFFFAOYSA-N
MW406.23 g/mol
LogP2.44
Rot. Bonds6

About [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2571261) has the molecular formula C17H13Cl2N5O3 and a molecular weight of 406.23 g/mol. Its IUPAC name is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID2571261
Molecular FormulaC17H13Cl2N5O3
Molecular Weight406.23 g/mol
Exact Mass405.04
IUPAC Name[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cnnn2)cc1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2N5O3/c18-13-4-1-12(15(19)7-13)8-20-16(25)9-27-17(26)11-2-5-14(6-3-11)24-10-21-22-23-24/h1-7,10H,8-9H2,(H,20,25)
InChIKeyQBXZFFIBQUKAHQ-UHFFFAOYSA-N
XLogP2.44
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 2709053
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2665566
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7891762
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 2592336
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612438
2-(2,5-dichlorophenyl)sulfanylethyl 4-(tetrazol-1-yl)benzoate
CID 7715845
N-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 52852200
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535658
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(tetrazol-1-yl)benzoate
CID 31452805
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 4804274
[2-(4-chloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 41195036
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535330

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 2571261) is [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is O=C(COC(=O)c1ccc(-n2cnnn2)cc1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is QBXZFFIBQUKAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O3/c18-13-4-1-12(15(19)7-13)8-20-16(25)9-27-17(26)11-2-5-14(6-3-11)24-10-21-22-23-24/h1-7,10H,8-9H2,(H,20,25).
What are the key properties of [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 406.23 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2571261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).