N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide

C21H33N3O2 — CID 112806953

IUPACN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
SMILESCOc1cccc(C(CNC(=O)N2CCCCCCC2)N2CCCC2)c1
InChIInChI=1S/C21H33N3O2/c1-26-19-11-9-10-18(16-19)20(23-12-7-8-13-23)17-22-21(25)24-14-5-3-2-4-6-15-24/h9-11,16,20H,2-8,12-15,17H2,1H3,(H,22,25)
InChIKeyYFHWHIGNNKITRE-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.81
Rot. Bonds5

About N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide

N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide (PubChem CID 112806953) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
PubChem CID112806953
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide
SMILESCOc1cccc(C(CNC(=O)N2CCCCCCC2)N2CCCC2)c1
InChIInChI=1S/C21H33N3O2/c1-26-19-11-9-10-18(16-19)20(23-12-7-8-13-23)17-22-21(25)24-14-5-3-2-4-6-15-24/h9-11,16,20H,2-8,12-15,17H2,1H3,(H,22,25)
InChIKeyYFHWHIGNNKITRE-UHFFFAOYSA-N
XLogP3.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 112832009
2,6-dimethoxy-N-[2-(3-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 112506691
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-dimethylpropanamide
CID 134026624
2-(2,5-dimethoxyphenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 78822011
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771
3-cyclohexyl-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 43005794
(2S)-2-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylpentanamide
CID 119832228
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,3-dimethylbenzamide
CID 43007764
3-bromo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005762
2-(2-methoxyethylamino)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 119832222
2-(4-aminophenyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 119832172

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide?
The IUPAC name of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide (CID 112806953) is N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide is COc1cccc(C(CNC(=O)N2CCCCCCC2)N2CCCC2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide?
The InChIKey is YFHWHIGNNKITRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-26-19-11-9-10-18(16-19)20(23-12-7-8-13-23)17-22-21(25)24-14-5-3-2-4-6-15-24/h9-11,16,20H,2-8,12-15,17H2,1H3,(H,22,25).
What are the key properties of N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide?
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide has a molecular weight of 359.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]azocane-1-carboxamide is sourced from PubChem (CID 112806953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).