N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide

C20H21BrN6O — CID 55565705

IUPACN-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide
SMILESCC(NC(=O)CNc1ccc(-c2nnnn2C2CC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN6O/c1-13(14-2-6-16(21)7-3-14)23-19(28)12-22-17-8-4-15(5-9-17)20-24-25-26-27(20)18-10-11-18/h2-9,13,18,22H,10-12H2,1H3,(H,23,28)
InChIKeyLRXBQILHZVZZOB-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.73
Rot. Bonds7

About N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide

N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide (PubChem CID 55565705) has the molecular formula C20H21BrN6O and a molecular weight of 441.33 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide
PubChem CID55565705
Molecular FormulaC20H21BrN6O
Molecular Weight441.33 g/mol
Exact Mass440.10
IUPAC NameN-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide
SMILESCC(NC(=O)CNc1ccc(-c2nnnn2C2CC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN6O/c1-13(14-2-6-16(21)7-3-14)23-19(28)12-22-17-8-4-15(5-9-17)20-24-25-26-27(20)18-10-11-18/h2-9,13,18,22H,10-12H2,1H3,(H,23,28)
InChIKeyLRXBQILHZVZZOB-UHFFFAOYSA-N
XLogP3.73
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide (CID 55565705) is N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide is CC(NC(=O)CNc1ccc(-c2nnnn2C2CC2)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide?
The InChIKey is LRXBQILHZVZZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O/c1-13(14-2-6-16(21)7-3-14)23-19(28)12-22-17-8-4-15(5-9-17)20-24-25-26-27(20)18-10-11-18/h2-9,13,18,22H,10-12H2,1H3,(H,23,28).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide?
N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide has a molecular weight of 441.33 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-2-[4-(1-cyclopropyltetrazol-5-yl)anilino]acetamide is sourced from PubChem (CID 55565705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).