4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline

C29H37NO4 — CID 12989630

IUPAC4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline
SMILESCCOC1CCCc2oc(C(c3ccc(N(C)C)cc3)c3cc4c(o3)CCCC4OCC)cc21
InChIInChI=1S/C29H37NO4/c1-5-31-23-9-7-11-25-21(23)17-27(33-25)29(19-13-15-20(16-14-19)30(3)4)28-18-22-24(32-6-2)10-8-12-26(22)34-28/h13-18,23-24,29H,5-12H2,1-4H3
InChIKeyBSMGMGGOWZSDIX-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.95
Rot. Bonds8

About 4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline

4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline (PubChem CID 12989630) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is 4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline
PubChem CID12989630
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Name4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline
SMILESCCOC1CCCc2oc(C(c3ccc(N(C)C)cc3)c3cc4c(o3)CCCC4OCC)cc21
InChIInChI=1S/C29H37NO4/c1-5-31-23-9-7-11-25-21(23)17-27(33-25)29(19-13-15-20(16-14-19)30(3)4)28-18-22-24(32-6-2)10-8-12-26(22)34-28/h13-18,23-24,29H,5-12H2,1-4H3
InChIKeyBSMGMGGOWZSDIX-UHFFFAOYSA-N
XLogP6.95
TPSA47.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 83985560
4-butoxy-2-phenyl-4,5,6,7-tetrahydro-1-benzofuran
CID 11346272
1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 83985562
4-methoxy-2-propyl-4,5,6,7-tetrahydro-1-benzofuran
CID 102384281
1-ethoxy-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 167462559
4-[cyclohexyl-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 19871677
N,N-dimethyl-4-[1-(thian-4-ylmethylamino)ethyl]aniline
CID 115719880
6-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
CID 83819294
2-cyclopentyl-1-[4-(dimethylamino)phenyl]ethanol
CID 65151167
4-[[(3-ethoxycyclobutyl)amino]methyl]-N,N-dimethylaniline
CID 112553007
4-[1-[4-(ethylaminomethyl)piperidin-1-yl]ethyl]-N,N-dimethylaniline
CID 80550513
4-[[4-(dibutylamino)phenyl]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 15131768

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline (CID 12989630) is 4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline is CCOC1CCCc2oc(C(c3ccc(N(C)C)cc3)c3cc4c(o3)CCCC4OCC)cc21.
What is the InChIKey of 4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline?
The InChIKey is BSMGMGGOWZSDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4/c1-5-31-23-9-7-11-25-21(23)17-27(33-25)29(19-13-15-20(16-14-19)30(3)4)28-18-22-24(32-6-2)10-8-12-26(22)34-28/h13-18,23-24,29H,5-12H2,1-4H3.
What are the key properties of 4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline?
4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline has a molecular weight of 463.62 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-ethoxy-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 12989630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).