N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide

C23H31N3O4 — CID 166636352

IUPACN-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)C)cc1)OCO2
InChIInChI=1S/C23H31N3O4/c1-6-26(7-2)13-12-24-23(27)18-14-19-21(30-15-29-19)22(28-5)20(18)16-8-10-17(11-9-16)25(3)4/h8-11,14H,6-7,12-13,15H2,1-5H3,(H,24,27)
InChIKeyQSJUDPKKLALCCA-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.23
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide

N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide (PubChem CID 166636352) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide
PubChem CID166636352
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC NameN-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)C)cc1)OCO2
InChIInChI=1S/C23H31N3O4/c1-6-26(7-2)13-12-24-23(27)18-14-19-21(30-15-29-19)22(28-5)20(18)16-8-10-17(11-9-16)25(3)4/h8-11,14H,6-7,12-13,15H2,1-5H3,(H,24,27)
InChIKeyQSJUDPKKLALCCA-UHFFFAOYSA-N
XLogP3.23
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide (CID 166636352) is N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide is CCN(CC)CCNC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)C)cc1)OCO2.
What is the InChIKey of N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide?
The InChIKey is QSJUDPKKLALCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-6-26(7-2)13-12-24-23(27)18-14-19-21(30-15-29-19)22(28-5)20(18)16-8-10-17(11-9-16)25(3)4/h8-11,14H,6-7,12-13,15H2,1-5H3,(H,24,27).
What are the key properties of N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide?
N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-6-[4-(dimethylamino)phenyl]-7-methoxy-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 166636352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).