(1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate

C20H18BrN5O4 — CID 55552184

IUPAC(1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
SMILESO=C(COc1ccccc1C(=O)OCc1nnnn1C1CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN5O4/c21-13-5-7-14(8-6-13)22-19(27)12-29-17-4-2-1-3-16(17)20(28)30-11-18-23-24-25-26(18)15-9-10-15/h1-8,15H,9-12H2,(H,22,27)
InChIKeyULFXXZWTZNDQTH-UHFFFAOYSA-N
MW472.30 g/mol
LogP3.14
Rot. Bonds8

About (1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate

(1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate (PubChem CID 55552184) has the molecular formula C20H18BrN5O4 and a molecular weight of 472.30 g/mol. Its IUPAC name is (1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name(1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
PubChem CID55552184
Molecular FormulaC20H18BrN5O4
Molecular Weight472.30 g/mol
Exact Mass471.05
IUPAC Name(1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
SMILESO=C(COc1ccccc1C(=O)OCc1nnnn1C1CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C20H18BrN5O4/c21-13-5-7-14(8-6-13)22-19(27)12-29-17-4-2-1-3-16(17)20(28)30-11-18-23-24-25-26(18)15-9-10-15/h1-8,15H,9-12H2,(H,22,27)
InChIKeyULFXXZWTZNDQTH-UHFFFAOYSA-N
XLogP3.14
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(4-bromoanilino)-2-oxoethoxy]-N-cyclopropylbenzamide
CID 46663703
[2-(benzylamino)-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
CID 42965792
N-(4-bromophenyl)-2-[2-[[(2-hydroxybenzoyl)amino]carbamoyl]phenoxy]acetamide
CID 30156322
(1-phenyltetrazol-5-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 38910486
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide
CID 46937197
ethyl 1-[2-[2-(4-bromoanilino)-2-oxoethoxy]benzoyl]piperidine-4-carboxylate
CID 35512538
N-(4-bromophenyl)-2-[2-[3-(hydroxymethyl)piperidine-1-carbonyl]phenoxy]acetamide
CID 112771544
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate
CID 35950064
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-(1-propylpiperidin-4-yl)benzamide
CID 55387259
2-[2-(4-fluoroanilino)-2-oxoethoxy]benzamide
CID 7283884
ethyl 2-[2-(3,4-dichloroanilino)-2-oxoethoxy]benzoate
CID 7694682
2-[2-(4-bromoanilino)-2-oxoethoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 52897026

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate?
The IUPAC name of (1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate (CID 55552184) is (1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for (1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for (1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate is O=C(COc1ccccc1C(=O)OCc1nnnn1C1CC1)Nc1ccc(Br)cc1.
What is the InChIKey of (1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate?
The InChIKey is ULFXXZWTZNDQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O4/c21-13-5-7-14(8-6-13)22-19(27)12-29-17-4-2-1-3-16(17)20(28)30-11-18-23-24-25-26(18)15-9-10-15/h1-8,15H,9-12H2,(H,22,27).
What are the key properties of (1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate?
(1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate has a molecular weight of 472.30 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyltetrazol-5-yl)methyl 2-[2-(4-bromoanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 55552184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).