N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C39H38N2O4 — CID 11365419

IUPACN-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cccc(CCN(Cc2ccc(-c3ccc(CNCCc4ccccc4)cc3)cc2)C(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C39H38N2O4/c1-43-36-9-5-8-30(24-36)21-23-41(39(42)35-18-19-37-38(25-35)45-28-44-37)27-32-12-16-34(17-13-32)33-14-10-31(11-15-33)26-40-22-20-29-6-3-2-4-7-29/h2-19,24-25,40H,20-23,26-28H2,1H3
InChIKeyVSGSICNFEAFWON-UHFFFAOYSA-N
MW598.74 g/mol
LogP7.31
Rot. Bonds13

About N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 11365419) has the molecular formula C39H38N2O4 and a molecular weight of 598.74 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID11365419
Molecular FormulaC39H38N2O4
Molecular Weight598.74 g/mol
Exact Mass598.28
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cccc(CCN(Cc2ccc(-c3ccc(CNCCc4ccccc4)cc3)cc2)C(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C39H38N2O4/c1-43-36-9-5-8-30(24-36)21-23-41(39(42)35-18-19-37-38(25-35)45-28-44-37)27-32-12-16-34(17-13-32)33-14-10-31(11-15-33)26-40-22-20-29-6-3-2-4-7-29/h2-19,24-25,40H,20-23,26-28H2,1H3
InChIKeyVSGSICNFEAFWON-UHFFFAOYSA-N
XLogP7.31
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 11365419) is N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is COc1cccc(CCN(Cc2ccc(-c3ccc(CNCCc4ccccc4)cc3)cc2)C(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VSGSICNFEAFWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O4/c1-43-36-9-5-8-30(24-36)21-23-41(39(42)35-18-19-37-38(25-35)45-28-44-37)27-32-12-16-34(17-13-32)33-14-10-31(11-15-33)26-40-22-20-29-6-3-2-4-7-29/h2-19,24-25,40H,20-23,26-28H2,1H3.
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 598.74 g/mol, XLogP of 7.31, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 11365419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).