2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone

C21H31N3O4 — CID 119483987

IUPAC2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
SMILESCCOc1cc(C(=O)N2CCC(CN)C2)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C21H31N3O4/c1-2-27-19-12-17(21(26)24-11-8-16(13-22)14-24)6-7-18(19)28-15-20(25)23-9-4-3-5-10-23/h6-7,12,16H,2-5,8-11,13-15,22H2,1H3
InChIKeyCTOLWQCKDKGAPM-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.90
Rot. Bonds7

About 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone

2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone (PubChem CID 119483987) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
PubChem CID119483987
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
SMILESCCOc1cc(C(=O)N2CCC(CN)C2)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C21H31N3O4/c1-2-27-19-12-17(21(26)24-11-8-16(13-22)14-24)6-7-18(19)28-15-20(25)23-9-4-3-5-10-23/h6-7,12,16H,2-5,8-11,13-15,22H2,1H3
InChIKeyCTOLWQCKDKGAPM-UHFFFAOYSA-N
XLogP1.90
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
2-[4-(azocane-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 112793126
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
1-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-N-methylpiperidine-4-carboxamide
CID 43064079
2-[2-ethoxy-4-[4-(3-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
CID 55662113
2-[2-ethoxy-4-(2-ethylpiperidine-1-carbonyl)phenoxy]-1-piperidin-1-ylethanone
CID 112760204
2-[2-ethoxy-4-[3-(2H-tetrazol-5-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
CID 75387010
2-[2-ethoxy-4-[(3S)-3-(2H-tetrazol-5-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
CID 97239155
(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371667
2-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218
[3-(aminomethyl)pyrrolidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119484480
[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone (CID 119483987) is 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone is CCOc1cc(C(=O)N2CCC(CN)C2)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone?
The InChIKey is CTOLWQCKDKGAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-2-27-19-12-17(21(26)24-11-8-16(13-22)14-24)6-7-18(19)28-15-20(25)23-9-4-3-5-10-23/h6-7,12,16H,2-5,8-11,13-15,22H2,1H3.
What are the key properties of 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone?
2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone has a molecular weight of 389.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-ethoxyphenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 119483987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).