N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide

C23H31N3O3 — CID 7496561

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1
InChIInChI=1S/C23H31N3O3/c1-25(2)19-12-10-18(11-13-19)20(26-14-6-7-15-26)16-24-23(27)17-29-22-9-5-4-8-21(22)28-3/h4-5,8-13,20H,6-7,14-17H2,1-3H3,(H,24,27)/t20-/m1/s1
InChIKeyXLZMVMRYSNWJQJ-HXUWFJFHSA-N
MW397.52 g/mol
LogP3.09
Rot. Bonds9

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide (PubChem CID 7496561) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide
PubChem CID7496561
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1
InChIInChI=1S/C23H31N3O3/c1-25(2)19-12-10-18(11-13-19)20(26-14-6-7-15-26)16-24-23(27)17-29-22-9-5-4-8-21(22)28-3/h4-5,8-13,20H,6-7,14-17H2,1-3H3,(H,24,27)/t20-/m1/s1
InChIKeyXLZMVMRYSNWJQJ-HXUWFJFHSA-N
XLogP3.09
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 18111373
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 34954966
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxyacetamide
CID 7496422
2-(2-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 86976076
1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(2-methoxyphenyl)urea
CID 43956388
1-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(2-methoxyphenyl)urea
CID 30293942
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 43956116
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylphenoxy)acetamide
CID 18111378
2-(2-methoxyphenoxy)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 112504392
2-(2-methoxyphenoxy)-N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 112506458
N-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-2-(2-methylphenoxy)acetamide
CID 43956882
2-(2-chlorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 52984972

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide (CID 7496561) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide is COc1ccccc1OCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide?
The InChIKey is XLZMVMRYSNWJQJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-25(2)19-12-10-18(11-13-19)20(26-14-6-7-15-26)16-24-23(27)17-29-22-9-5-4-8-21(22)28-3/h4-5,8-13,20H,6-7,14-17H2,1-3H3,(H,24,27)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide has a molecular weight of 397.52 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 7496561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).