2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide

C21H28Cl2N2O3 — CID 13062446

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC2(CC[C@@H]1N1CCCC1)OCCO2
InChIInChI=1S/C21H28Cl2N2O3/c1-24(20(26)13-15-4-5-16(22)17(23)12-15)19-14-21(27-10-11-28-21)7-6-18(19)25-8-2-3-9-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyXAQOJSHIURWQDN-OALUTQOASA-N
MW427.37 g/mol
LogP3.75
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide

2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide (PubChem CID 13062446) has the molecular formula C21H28Cl2N2O3 and a molecular weight of 427.37 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide
PubChem CID13062446
Molecular FormulaC21H28Cl2N2O3
Molecular Weight427.37 g/mol
Exact Mass426.15
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC2(CC[C@@H]1N1CCCC1)OCCO2
InChIInChI=1S/C21H28Cl2N2O3/c1-24(20(26)13-15-4-5-16(22)17(23)12-15)19-14-21(27-10-11-28-21)7-6-18(19)25-8-2-3-9-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3/t18-,19-/m0/s1
InChIKeyXAQOJSHIURWQDN-OALUTQOASA-N
XLogP3.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide (CID 13062446) is 2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC2(CC[C@@H]1N1CCCC1)OCCO2.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide?
The InChIKey is XAQOJSHIURWQDN-OALUTQOASA-N. The full InChI is InChI=1S/C21H28Cl2N2O3/c1-24(20(26)13-15-4-5-16(22)17(23)12-15)19-14-21(27-10-11-28-21)7-6-18(19)25-8-2-3-9-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide?
2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide has a molecular weight of 427.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-N-[(7S,8S)-8-pyrrolidin-1-yl-1,4-dioxaspiro[4.5]decan-7-yl]acetamide is sourced from PubChem (CID 13062446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).