1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine

C26H36N2O4 — CID 143786070

IUPAC1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine
SMILESC=C(N)CCOc1ccccc1.C=O.c1cc2c(cc1CCCN1CCCC1)OCCO2
InChIInChI=1S/C15H21NO2.C10H13NO.CH2O/c1-2-8-16(7-1)9-3-4-13-5-6-14-15(12-13)18-11-10-17-14;1-9(11)7-8-12-10-5-3-2-4-6-10;1-2/h5-6,12H,1-4,7-11H2;2-6H,1,7-8,11H2;1H2
InChIKeyVDQQPRFEDZCEES-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.23
Rot. Bonds8

About 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine

1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine (PubChem CID 143786070) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine
PubChem CID143786070
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine
SMILESC=C(N)CCOc1ccccc1.C=O.c1cc2c(cc1CCCN1CCCC1)OCCO2
InChIInChI=1S/C15H21NO2.C10H13NO.CH2O/c1-2-8-16(7-1)9-3-4-13-5-6-14-15(12-13)18-11-10-17-14;1-9(11)7-8-12-10-5-3-2-4-6-10;1-2/h5-6,12H,1-4,7-11H2;2-6H,1,7-8,11H2;1H2
InChIKeyVDQQPRFEDZCEES-UHFFFAOYSA-N
XLogP4.23
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoro-3-naphthalen-2-ylpropanamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 144811446
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3-phenylpropyl)piperazine
CID 118724005
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide
CID 110314174
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine
CID 24738725
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2-phenoxyethyl)piperazine;dihydrochloride
CID 66996145
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(2-phenoxyethyl)piperidin-4-yl]methanone
CID 17450839
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-phenoxyethyl)acetamide
CID 26903201
1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide
CID 144811507
3-phenoxy-N-(2-pyrrolidin-1-ylethoxy)propanamide
CID 110643041
2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane
CID 144811268
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane;1-(methylamino)decan-1-ol
CID 143615624
2-(4,5-dichloro-1-benzofuran-2-yl)-2,2-difluoroacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 144811716

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine?
The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine (CID 143786070) is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine.
What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine?
The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine is C=C(N)CCOc1ccccc1.C=O.c1cc2c(cc1CCCN1CCCC1)OCCO2.
What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine?
The InChIKey is VDQQPRFEDZCEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C10H13NO.CH2O/c1-2-8-16(7-1)9-3-4-13-5-6-14-15(12-13)18-11-10-17-14;1-9(11)7-8-12-10-5-3-2-4-6-10;1-2/h5-6,12H,1-4,7-11H2;2-6H,1,7-8,11H2;1H2.
What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine?
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine has a molecular weight of 440.58 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine is sourced from PubChem (CID 143786070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).