N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide

C33H26N4O4 — CID 22273729

IUPACN-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide
SMILESCOc1cccc(C(=O)N(C(=O)c2cccc(OC)c2)c2nc3ccccc3c(NCc3ccccc3)c2C#N)c1
InChIInChI=1S/C33H26N4O4/c1-40-25-14-8-12-23(18-25)32(38)37(33(39)24-13-9-15-26(19-24)41-2)31-28(20-34)30(27-16-6-7-17-29(27)36-31)35-21-22-10-4-3-5-11-22/h3-19H,21H2,1-2H3,(H,35,36)
InChIKeyDRGPHPHWEMETAE-UHFFFAOYSA-N
MW542.60 g/mol
LogP6.22
Rot. Bonds8

About N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide

N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide (PubChem CID 22273729) has the molecular formula C33H26N4O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide
PubChem CID22273729
Molecular FormulaC33H26N4O4
Molecular Weight542.60 g/mol
Exact Mass542.20
IUPAC NameN-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide
SMILESCOc1cccc(C(=O)N(C(=O)c2cccc(OC)c2)c2nc3ccccc3c(NCc3ccccc3)c2C#N)c1
InChIInChI=1S/C33H26N4O4/c1-40-25-14-8-12-23(18-25)32(38)37(33(39)24-13-9-15-26(19-24)41-2)31-28(20-34)30(27-16-6-7-17-29(27)36-31)35-21-22-10-4-3-5-11-22/h3-19H,21H2,1-2H3,(H,35,36)
InChIKeyDRGPHPHWEMETAE-UHFFFAOYSA-N
XLogP6.22
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile
CID 156777240
4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile
CID 78885590
N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10224036
2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 55134556
7-(4-acetylpiperazin-1-yl)-5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]quinoline-4-carbonitrile
CID 25125544
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[3-(benzylamino)-2,4-dicyano-6-methoxyphenyl] tert-butyl carbonate
CID 90024905
N-[4-(benzylamino)-3-cyano-6-tributylstannylquinolin-2-yl]benzamide
CID 174525870
3-[[(2-cyanoquinolin-4-yl)amino]methyl]-N-ethylbenzamide
CID 133317053
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 17462321
2-[(6-methoxynaphthalen-2-yl)methylamino]quinoline-4-carbonitrile
CID 91643069
N-[(3-hydroxyphenyl)methyl]-3-methoxybenzamide
CID 47292174

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide?
The IUPAC name of N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide (CID 22273729) is N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide.
What is the SMILES notation for N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide?
The canonical SMILES for N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide is COc1cccc(C(=O)N(C(=O)c2cccc(OC)c2)c2nc3ccccc3c(NCc3ccccc3)c2C#N)c1.
What is the InChIKey of N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide?
The InChIKey is DRGPHPHWEMETAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O4/c1-40-25-14-8-12-23(18-25)32(38)37(33(39)24-13-9-15-26(19-24)41-2)31-28(20-34)30(27-16-6-7-17-29(27)36-31)35-21-22-10-4-3-5-11-22/h3-19H,21H2,1-2H3,(H,35,36).
What are the key properties of N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide?
N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide has a molecular weight of 542.60 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-3-methoxy-N-(3-methoxybenzoyl)benzamide is sourced from PubChem (CID 22273729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).