1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine

C30H37NO7 — CID 155556573

IUPAC1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine
SMILESCOc1ccc(CCC(Cc2ccc(OC)c(OC)c2)NCCc2cc(OC)c3c(c2)OCO3)cc1OC
InChIInChI=1S/C30H37NO7/c1-32-24-10-7-20(15-26(24)34-3)6-9-23(14-21-8-11-25(33-2)27(16-21)35-4)31-13-12-22-17-28(36-5)30-29(18-22)37-19-38-30/h7-8,10-11,15-18,23,31H,6,9,12-14,19H2,1-5H3
InChIKeyLDVSZWBQDOPRJF-UHFFFAOYSA-N
MW523.63 g/mol
LogP4.83
Rot. Bonds14

About 1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine

1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine (PubChem CID 155556573) has the molecular formula C30H37NO7 and a molecular weight of 523.63 g/mol. Its IUPAC name is 1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine.

Molecular Properties

Compound Name1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine
PubChem CID155556573
Molecular FormulaC30H37NO7
Molecular Weight523.63 g/mol
Exact Mass523.26
IUPAC Name1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine
SMILESCOc1ccc(CCC(Cc2ccc(OC)c(OC)c2)NCCc2cc(OC)c3c(c2)OCO3)cc1OC
InChIInChI=1S/C30H37NO7/c1-32-24-10-7-20(15-26(24)34-3)6-9-23(14-21-8-11-25(33-2)27(16-21)35-4)31-13-12-22-17-28(36-5)30-29(18-22)37-19-38-30/h7-8,10-11,15-18,23,31H,6,9,12-14,19H2,1-5H3
InChIKeyLDVSZWBQDOPRJF-UHFFFAOYSA-N
XLogP4.83
TPSA76.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine?
The IUPAC name of 1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine (CID 155556573) is 1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine.
What is the SMILES notation for 1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine?
The canonical SMILES for 1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine is COc1ccc(CCC(Cc2ccc(OC)c(OC)c2)NCCc2cc(OC)c3c(c2)OCO3)cc1OC.
What is the InChIKey of 1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine?
The InChIKey is LDVSZWBQDOPRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO7/c1-32-24-10-7-20(15-26(24)34-3)6-9-23(14-21-8-11-25(33-2)27(16-21)35-4)31-13-12-22-17-28(36-5)30-29(18-22)37-19-38-30/h7-8,10-11,15-18,23,31H,6,9,12-14,19H2,1-5H3.
What are the key properties of 1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine?
1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine has a molecular weight of 523.63 g/mol, XLogP of 4.83, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3,4-dimethoxyphenyl)-N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]butan-2-amine is sourced from PubChem (CID 155556573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).