2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide

C20H21BrN6O — CID 71920837

IUPAC2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide
SMILESCn1nnnc1-c1cccc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)c1
InChIInChI=1S/C20H21BrN6O/c1-26-19(23-24-25-26)15-5-4-6-17(13-15)22-20(28)18(27-11-2-3-12-27)14-7-9-16(21)10-8-14/h4-10,13,18H,2-3,11-12H2,1H3,(H,22,28)
InChIKeyNOHUUTWCXGFMEA-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.42
Rot. Bonds5

About 2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide

2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 71920837) has the molecular formula C20H21BrN6O and a molecular weight of 441.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide
PubChem CID71920837
Molecular FormulaC20H21BrN6O
Molecular Weight441.33 g/mol
Exact Mass440.10
IUPAC Name2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide
SMILESCn1nnnc1-c1cccc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)c1
InChIInChI=1S/C20H21BrN6O/c1-26-19(23-24-25-26)15-5-4-6-17(13-15)22-20(28)18(27-11-2-3-12-27)14-7-9-16(21)10-8-14/h4-10,13,18H,2-3,11-12H2,1H3,(H,22,28)
InChIKeyNOHUUTWCXGFMEA-UHFFFAOYSA-N
XLogP3.42
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-hydroxypiperidin-1-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-phenylacetamide
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(2S)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]hexanamide
CID 103831156
2-(1,3-dioxoisoindol-2-yl)-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 46683955
2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]hexanamide
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N-[1-[3-(1-methyltetrazol-5-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
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(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 26122706
N-[3-(1-methyltetrazol-5-yl)phenyl]-5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
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2-(4-acetamidophenyl)sulfanyl-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide (CID 71920837) is 2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide is Cn1nnnc1-c1cccc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is NOHUUTWCXGFMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O/c1-26-19(23-24-25-26)15-5-4-6-17(13-15)22-20(28)18(27-11-2-3-12-27)14-7-9-16(21)10-8-14/h4-10,13,18H,2-3,11-12H2,1H3,(H,22,28).
What are the key properties of 2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide?
2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 441.33 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 71920837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).