N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide

C28H26N4O — CID 71206675

IUPACN-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide
SMILESCN(C)Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC#N)c1ccccc1
InChIInChI=1S/C28H26N4O/c1-32(2)19-23-26(28(33)31-24(17-18-29)20-11-5-3-6-12-20)22-15-9-10-16-25(22)30-27(23)21-13-7-4-8-14-21/h3-16,24H,17,19H2,1-2H3,(H,31,33)
InChIKeyMGGBHTQIINNORS-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.35
Rot. Bonds7

About N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide

N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 71206675) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide
PubChem CID71206675
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC NameN-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide
SMILESCN(C)Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC#N)c1ccccc1
InChIInChI=1S/C28H26N4O/c1-32(2)19-23-26(28(33)31-24(17-18-29)20-11-5-3-6-12-20)22-15-9-10-16-25(22)30-27(23)21-13-7-4-8-14-21/h3-16,24H,17,19H2,1-2H3,(H,31,33)
InChIKeyMGGBHTQIINNORS-UHFFFAOYSA-N
XLogP5.35
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide (CID 71206675) is N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide is CN(C)Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC#N)c1ccccc1.
What is the InChIKey of N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is MGGBHTQIINNORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-32(2)19-23-26(28(33)31-24(17-18-29)20-11-5-3-6-12-20)22-15-9-10-16-25(22)30-27(23)21-13-7-4-8-14-21/h3-16,24H,17,19H2,1-2H3,(H,31,33).
What are the key properties of N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide?
N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-1-phenylethyl)-3-[(dimethylamino)methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 71206675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).