N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide

C25H18N4O3 — CID 10224036

IUPACN-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1c(NC(=O)c2ccc3c(c2)OCO3)nc2ccccc2c1NCc1ccccc1
InChIInChI=1S/C25H18N4O3/c26-13-19-23(27-14-16-6-2-1-3-7-16)18-8-4-5-9-20(18)28-24(19)29-25(30)17-10-11-21-22(12-17)32-15-31-21/h1-12H,14-15H2,(H2,27,28,29,30)
InChIKeyASXCZWNWTKMPIU-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.70
Rot. Bonds5

About N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide

N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 10224036) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID10224036
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC NameN-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1c(NC(=O)c2ccc3c(c2)OCO3)nc2ccccc2c1NCc1ccccc1
InChIInChI=1S/C25H18N4O3/c26-13-19-23(27-14-16-6-2-1-3-7-16)18-8-4-5-9-20(18)28-24(19)29-25(30)17-10-11-21-22(12-17)32-15-31-21/h1-12H,14-15H2,(H2,27,28,29,30)
InChIKeyASXCZWNWTKMPIU-UHFFFAOYSA-N
XLogP4.70
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(benzylamino)-3-cyano-6-tributylstannylquinolin-2-yl]benzamide
CID 174525870
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea
CID 43815114
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-(4-cyano-1-methylpyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 104593117
N-benzo[g][1,3]benzothiazol-2-yl-1,3-benzodioxole-5-carboxamide
CID 40959415
1-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-3-benzylurea
CID 24559575
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 30862682
N-(5-phenyl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-carboxamide
CID 35532209
N-(2H-tetrazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 897407
2-(1,3-benzodioxol-5-ylmethylamino)-N-phenyl-1,3-benzothiazole-6-carboxamide
CID 117093085
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide (CID 10224036) is N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide is N#Cc1c(NC(=O)c2ccc3c(c2)OCO3)nc2ccccc2c1NCc1ccccc1.
What is the InChIKey of N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ASXCZWNWTKMPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c26-13-19-23(27-14-16-6-2-1-3-7-16)18-8-4-5-9-20(18)28-24(19)29-25(30)17-10-11-21-22(12-17)32-15-31-21/h1-12H,14-15H2,(H2,27,28,29,30).
What are the key properties of N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide?
N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 422.44 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10224036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).