[3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone

C20H32N2O3 — CID 168813920

IUPAC[3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC(CCCCCCCN)C1
InChIInChI=1S/C20H32N2O3/c1-24-17-10-8-11-18(25-2)19(17)20(23)22-14-12-16(15-22)9-6-4-3-5-7-13-21/h8,10-11,16H,3-7,9,12-15,21H2,1-2H3
InChIKeyJTLBZLUTVLUOLR-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.47
Rot. Bonds10

About [3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone

[3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 168813920) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is [3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
PubChem CID168813920
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name[3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCC(CCCCCCCN)C1
InChIInChI=1S/C20H32N2O3/c1-24-17-10-8-11-18(25-2)19(17)20(23)22-14-12-16(15-22)9-6-4-3-5-7-13-21/h8,10-11,16H,3-7,9,12-15,21H2,1-2H3
InChIKeyJTLBZLUTVLUOLR-UHFFFAOYSA-N
XLogP3.47
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.47
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

[4-(2-aminoethyl)piperidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 65435015
[(3S)-3-aminopyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119934296
(3-aminopyrrolidin-1-yl)-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119482707
(2-methoxy-6-methylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97117578
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463
(2,6-dimethoxyphenyl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166618521
1-cyano-2-[5-[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]pentyl]-3-pyridin-4-ylguanidine
CID 168813843
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 62069454
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 114802000
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 63396306
(2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584599
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623

Frequently Asked Questions

What is the IUPAC name of [3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone (CID 168813920) is [3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CCC(CCCCCCCN)C1.
What is the InChIKey of [3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is JTLBZLUTVLUOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-24-17-10-8-11-18(25-2)19(17)20(23)22-14-12-16(15-22)9-6-4-3-5-7-13-21/h8,10-11,16H,3-7,9,12-15,21H2,1-2H3.
What are the key properties of [3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone?
[3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 348.49 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-aminoheptyl)pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 168813920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).