2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide

C19H27BrN2O — CID 46877999

IUPAC2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILESCN(C(=O)Cc1ccc(Br)cc1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C19H27BrN2O/c1-21(19(23)14-15-8-10-16(20)11-9-15)17-6-2-3-7-18(17)22-12-4-5-13-22/h8-11,17-18H,2-7,12-14H2,1H3/t17-,18+/m1/s1
InChIKeyHRGUDLWQAMLSOY-MSOLQXFVSA-N
MW379.34 g/mol
LogP3.86
Rot. Bonds4

About 2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide

2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide (PubChem CID 46877999) has the molecular formula C19H27BrN2O and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
PubChem CID46877999
Molecular FormulaC19H27BrN2O
Molecular Weight379.34 g/mol
Exact Mass378.13
IUPAC Name2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILESCN(C(=O)Cc1ccc(Br)cc1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C19H27BrN2O/c1-21(19(23)14-15-8-10-16(20)11-9-15)17-6-2-3-7-18(17)22-12-4-5-13-22/h8-11,17-18H,2-7,12-14H2,1H3/t17-,18+/m1/s1
InChIKeyHRGUDLWQAMLSOY-MSOLQXFVSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide (CID 46877999) is 2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide is CN(C(=O)Cc1ccc(Br)cc1)[C@@H]1CCCC[C@@H]1N1CCCC1.
What is the InChIKey of 2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The InChIKey is HRGUDLWQAMLSOY-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H27BrN2O/c1-21(19(23)14-15-8-10-16(20)11-9-15)17-6-2-3-7-18(17)22-12-4-5-13-22/h8-11,17-18H,2-7,12-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of 2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide has a molecular weight of 379.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide is sourced from PubChem (CID 46877999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).