2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide

C20H30ClN3O3 — CID 166613961

IUPAC2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)N(C)CCCOc2cccc(Cl)c2)N1C
InChIInChI=1S/C20H30ClN3O3/c1-15(25)22-14-18-9-8-17(24(18)3)13-20(26)23(2)10-5-11-27-19-7-4-6-16(21)12-19/h4,6-7,12,17-18H,5,8-11,13-14H2,1-3H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyCCLSAJTXVJKQCR-ZWKOTPCHSA-N
MW395.93 g/mol
LogP2.56
Rot. Bonds9

About 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide

2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide (PubChem CID 166613961) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide
PubChem CID166613961
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)N(C)CCCOc2cccc(Cl)c2)N1C
InChIInChI=1S/C20H30ClN3O3/c1-15(25)22-14-18-9-8-17(24(18)3)13-20(26)23(2)10-5-11-27-19-7-4-6-16(21)12-19/h4,6-7,12,17-18H,5,8-11,13-14H2,1-3H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyCCLSAJTXVJKQCR-ZWKOTPCHSA-N
XLogP2.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-chlorophenoxy)propyl]-2-(cyclopropylmethylamino)-N-methylacetamide
CID 119739733
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide;hydrochloride
CID 119739734
N-[3-(3-chlorophenoxy)propyl]-N-methyl-2-pyrrolidin-2-ylacetamide
CID 119739747
1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[(1-methylpiperidin-2-yl)methyl]urea
CID 119071979
3-amino-N-[3-(3-chlorophenoxy)propyl]-N-methylpropanamide;hydrochloride
CID 119298305
N-[2-[2-(3-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 18119826
N-[3-(3-chlorophenoxy)propyl]-N-methyl-2-thiomorpholin-3-ylacetamide
CID 119937371
N-[3-(3-chlorophenoxy)propyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119298309
N-[2-(3-chlorophenoxy)ethyl]acetamide;ethane
CID 177170822
N-[3-(3-chlorophenoxy)propyl]-3-[4-(cyclopropylsulfamoyl)phenyl]-N-methylpropanamide
CID 55956173
4-[4-[3-(3-chlorophenoxy)propyl-methylcarbamoyl]phenoxy]benzamide
CID 56549046
N-[3-(3-chlorophenoxy)propyl]-N,1-dimethyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 55955665

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide?
The IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide (CID 166613961) is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide?
The canonical SMILES for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide is CC(=O)NC[C@H]1CC[C@@H](CC(=O)N(C)CCCOc2cccc(Cl)c2)N1C.
What is the InChIKey of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide?
The InChIKey is CCLSAJTXVJKQCR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-15(25)22-14-18-9-8-17(24(18)3)13-20(26)23(2)10-5-11-27-19-7-4-6-16(21)12-19/h4,6-7,12,17-18H,5,8-11,13-14H2,1-3H3,(H,22,25)/t17-,18+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide?
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide has a molecular weight of 395.93 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide is sourced from PubChem (CID 166613961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).