(2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone

C19H28N2O3 — CID 95616152

IUPAC(2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
SMILESCOc1ccc(OC)c(C(=O)N2CCCC[C@H](N3CCCC3)C2)c1
InChIInChI=1S/C19H28N2O3/c1-23-16-8-9-18(24-2)17(13-16)19(22)21-12-4-3-7-15(14-21)20-10-5-6-11-20/h8-9,13,15H,3-7,10-12,14H2,1-2H3/t15-/m0/s1
InChIKeyRUWUISRLEUXHAQ-HNNXBMFYSA-N
MW332.44 g/mol
LogP2.79
Rot. Bonds4

About (2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone

(2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone (PubChem CID 95616152) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
PubChem CID95616152
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
SMILESCOc1ccc(OC)c(C(=O)N2CCCC[C@H](N3CCCC3)C2)c1
InChIInChI=1S/C19H28N2O3/c1-23-16-8-9-18(24-2)17(13-16)19(22)21-12-4-3-7-15(14-21)20-10-5-6-11-20/h8-9,13,15H,3-7,10-12,14H2,1-2H3/t15-/m0/s1
InChIKeyRUWUISRLEUXHAQ-HNNXBMFYSA-N
XLogP2.79
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dimethoxyphenyl)-[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42532022
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
cyclopentyl-[4-(2,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807480
(3-pyrrolidin-1-ylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 60559089
(2,5-dimethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262175
(2,5-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422311
[3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 63392981
(2,5-dimethoxyphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62355921
[3-(aminomethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 119464934
(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146976

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone?
The IUPAC name of (2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone (CID 95616152) is (2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone.
What is the SMILES notation for (2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone?
The canonical SMILES for (2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone is COc1ccc(OC)c(C(=O)N2CCCC[C@H](N3CCCC3)C2)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone?
The InChIKey is RUWUISRLEUXHAQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-23-16-8-9-18(24-2)17(13-16)19(22)21-12-4-3-7-15(14-21)20-10-5-6-11-20/h8-9,13,15H,3-7,10-12,14H2,1-2H3/t15-/m0/s1.
What are the key properties of (2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone?
(2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone has a molecular weight of 332.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone is sourced from PubChem (CID 95616152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).