N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide

C30H33N3O5 — CID 46162426

IUPACN-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc3c(c2)OCO3)c1)NCCCN1CCOCC1
InChIInChI=1S/C30H33N3O5/c34-29(31-12-5-13-32-14-16-36-17-15-32)19-24-8-4-9-26(18-24)33(21-23-6-2-1-3-7-23)30(35)25-10-11-27-28(20-25)38-22-37-27/h1-4,6-11,18,20H,5,12-17,19,21-22H2,(H,31,34)
InChIKeyLHZBAKQCXUDPLF-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.64
Rot. Bonds10

About N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide

N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 46162426) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID46162426
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC NameN-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc3c(c2)OCO3)c1)NCCCN1CCOCC1
InChIInChI=1S/C30H33N3O5/c34-29(31-12-5-13-32-14-16-36-17-15-32)19-24-8-4-9-26(18-24)33(21-23-6-2-1-3-7-23)30(35)25-10-11-27-28(20-25)38-22-37-27/h1-4,6-11,18,20H,5,12-17,19,21-22H2,(H,31,34)
InChIKeyLHZBAKQCXUDPLF-UHFFFAOYSA-N
XLogP3.64
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopentanecarboxamide
CID 83289075
N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46057164
2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392274
2-[4-[(3-methylphenyl)methyl-(prop-2-enylcarbamoyl)amino]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 42852963
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42724305
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
N-[(4-methylphenyl)methyl]-N-[4-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 42852829
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330
N-benzyl-4-methyl-N-(3-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 25163174
N-benzyl-3-morpholin-4-ylsulfonyl-N-phenylbenzamide
CID 26731438
1-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 91955471
N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42266252

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 46162426) is N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc3c(c2)OCO3)c1)NCCCN1CCOCC1.
What is the InChIKey of N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LHZBAKQCXUDPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c34-29(31-12-5-13-32-14-16-36-17-15-32)19-24-8-4-9-26(18-24)33(21-23-6-2-1-3-7-23)30(35)25-10-11-27-28(20-25)38-22-37-27/h1-4,6-11,18,20H,5,12-17,19,21-22H2,(H,31,34).
What are the key properties of N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46162426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).