2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide

C20H30ClN3O2 — CID 91923024

IUPAC2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)Cc1ccccc1Cl
InChIInChI=1S/C20H30ClN3O2/c1-23(2)12-16-13-24(17-7-9-26-10-8-17)14-19(16)22-20(25)11-15-5-3-4-6-18(15)21/h3-6,16-17,19H,7-14H2,1-2H3,(H,22,25)/t16-,19-/m1/s1
InChIKeyGBRIEXMHDDKOID-VQIMIIECSA-N
MW379.93 g/mol
LogP2.04
Rot. Bonds6

About 2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide

2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide (PubChem CID 91923024) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide
PubChem CID91923024
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC Name2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide
SMILESCN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)Cc1ccccc1Cl
InChIInChI=1S/C20H30ClN3O2/c1-23(2)12-16-13-24(17-7-9-26-10-8-17)14-19(16)22-20(25)11-15-5-3-4-6-18(15)21/h3-6,16-17,19H,7-14H2,1-2H3,(H,22,25)/t16-,19-/m1/s1
InChIKeyGBRIEXMHDDKOID-VQIMIIECSA-N
XLogP2.04
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide (CID 91923024) is 2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide is CN(C)C[C@@H]1CN(C2CCOCC2)C[C@H]1NC(=O)Cc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is GBRIEXMHDDKOID-VQIMIIECSA-N. The full InChI is InChI=1S/C20H30ClN3O2/c1-23(2)12-16-13-24(17-7-9-26-10-8-17)14-19(16)22-20(25)11-15-5-3-4-6-18(15)21/h3-6,16-17,19H,7-14H2,1-2H3,(H,22,25)/t16-,19-/m1/s1.
What are the key properties of 2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide?
2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 379.93 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 91923024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).