(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C20H29N3O3 — CID 120996999

IUPAC(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCCOc1ccc2c(c1)CC(C(=O)N1CCC(N3CCNCC3)C1)CO2
InChIInChI=1S/C20H29N3O3/c1-2-25-18-3-4-19-15(12-18)11-16(14-26-19)20(24)23-8-5-17(13-23)22-9-6-21-7-10-22/h3-4,12,16-17,21H,2,5-11,13-14H2,1H3
InChIKeyYTLOXALESNXGDO-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.14
Rot. Bonds4

About (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120996999) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120996999
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCCOc1ccc2c(c1)CC(C(=O)N1CCC(N3CCNCC3)C1)CO2
InChIInChI=1S/C20H29N3O3/c1-2-25-18-3-4-19-15(12-18)11-16(14-26-19)20(24)23-8-5-17(13-23)22-9-6-21-7-10-22/h3-4,12,16-17,21H,2,5-11,13-14H2,1H3
InChIKeyYTLOXALESNXGDO-UHFFFAOYSA-N
XLogP1.14
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)morpholine-2-carboxylic acid
CID 119239598
(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971149
(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734578
(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 86935750
(4-aminopiperidin-1-yl)-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 119375217
2-[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]acetic acid
CID 119172257
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994462
(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397224
(2-methoxycyclohexyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86896284
ethyl (3R)-1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-3-carboxylate
CID 51926919
3,4-dihydro-2H-chromen-3-yl(piperazin-1-yl)methanone
CID 63565455
(3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86896181

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120996999) is (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is CCOc1ccc2c(c1)CC(C(=O)N1CCC(N3CCNCC3)C1)CO2.
What is the InChIKey of (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is YTLOXALESNXGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-25-18-3-4-19-15(12-18)11-16(14-26-19)20(24)23-8-5-17(13-23)22-9-6-21-7-10-22/h3-4,12,16-17,21H,2,5-11,13-14H2,1H3.
What are the key properties of (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 359.47 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-3,4-dihydro-2H-chromen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120996999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).