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

C28H32ClNO4 — CID 127048334

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine
SMILESCOc1ccc(CCN(CCCc2ccccc2Cl)CCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C28H32ClNO4/c1-31-25-11-9-21(18-27(25)32-2)13-16-30(15-5-7-23-6-3-4-8-24(23)29)17-14-22-10-12-26-28(19-22)34-20-33-26/h3-4,6,8-12,18-19H,5,7,13-17,20H2,1-2H3
InChIKeyJNTCDPCWBMWYSY-UHFFFAOYSA-N
MW482.02 g/mol
LogP5.81
Rot. Bonds12

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine (PubChem CID 127048334) has the molecular formula C28H32ClNO4 and a molecular weight of 482.02 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine
PubChem CID127048334
Molecular FormulaC28H32ClNO4
Molecular Weight482.02 g/mol
Exact Mass481.20
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine
SMILESCOc1ccc(CCN(CCCc2ccccc2Cl)CCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C28H32ClNO4/c1-31-25-11-9-21(18-27(25)32-2)13-16-30(15-5-7-23-6-3-4-8-24(23)29)17-14-22-10-12-26-28(19-22)34-20-33-26/h3-4,6,8-12,18-19H,5,7,13-17,20H2,1-2H3
InChIKeyJNTCDPCWBMWYSY-UHFFFAOYSA-N
XLogP5.81
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.02
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine (CID 127048334) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine is COc1ccc(CCN(CCCc2ccccc2Cl)CCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine?
The InChIKey is JNTCDPCWBMWYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO4/c1-31-25-11-9-21(18-27(25)32-2)13-16-30(15-5-7-23-6-3-4-8-24(23)29)17-14-22-10-12-26-28(19-22)34-20-33-26/h3-4,6,8-12,18-19H,5,7,13-17,20H2,1-2H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine has a molecular weight of 482.02 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 127048334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).