N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine

C28H33NO5 — CID 127034729

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine
SMILESCOc1cccc(CCCN(CCc2ccc(OC)c(OC)c2)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C28H33NO5/c1-30-24-8-4-6-21(16-24)7-5-14-29(19-23-10-12-26-28(18-23)34-20-33-26)15-13-22-9-11-25(31-2)27(17-22)32-3/h4,6,8-12,16-18H,5,7,13-15,19-20H2,1-3H3
InChIKeyKXLGJQORDAMVDD-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.12
Rot. Bonds12

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine (PubChem CID 127034729) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine
PubChem CID127034729
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine
SMILESCOc1cccc(CCCN(CCc2ccc(OC)c(OC)c2)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C28H33NO5/c1-30-24-8-4-6-21(16-24)7-5-14-29(19-23-10-12-26-28(18-23)34-20-33-26)15-13-22-9-11-25(31-2)27(17-22)32-3/h4,6,8-12,16-18H,5,7,13-15,19-20H2,1-3H3
InChIKeyKXLGJQORDAMVDD-UHFFFAOYSA-N
XLogP5.12
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine (CID 127034729) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine is COc1cccc(CCCN(CCc2ccc(OC)c(OC)c2)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine?
The InChIKey is KXLGJQORDAMVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-30-24-8-4-6-21(16-24)7-5-14-29(19-23-10-12-26-28(18-23)34-20-33-26)15-13-22-9-11-25(31-2)27(17-22)32-3/h4,6,8-12,16-18H,5,7,13-15,19-20H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine has a molecular weight of 463.57 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)propan-1-amine is sourced from PubChem (CID 127034729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).