N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide

C31H33N3O2S — CID 177019493

IUPACN,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
SMILESCN(C)C.CSc1cc(C(=O)NCc2cc(-c3cccc(-c4ccc(C=O)cc4)c3)ccn2)ccc1C
InChIInChI=1S/C28H24N2O2S.C3H9N/c1-19-6-9-25(16-27(19)33-2)28(32)30-17-26-15-24(12-13-29-26)23-5-3-4-22(14-23)21-10-7-20(18-31)8-11-21;1-4(2)3/h3-16,18H,17H2,1-2H3,(H,30,32);1-3H3
InChIKeyPPAOSMKBJPCVGG-UHFFFAOYSA-N
MW511.69 g/mol
LogP6.37
Rot. Bonds7

About N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide

N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide (PubChem CID 177019493) has the molecular formula C31H33N3O2S and a molecular weight of 511.69 g/mol. Its IUPAC name is N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
PubChem CID177019493
Molecular FormulaC31H33N3O2S
Molecular Weight511.69 g/mol
Exact Mass511.23
IUPAC NameN,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
SMILESCN(C)C.CSc1cc(C(=O)NCc2cc(-c3cccc(-c4ccc(C=O)cc4)c3)ccn2)ccc1C
InChIInChI=1S/C28H24N2O2S.C3H9N/c1-19-6-9-25(16-27(19)33-2)28(32)30-17-26-15-24(12-13-29-26)23-5-3-4-22(14-23)21-10-7-20(18-31)8-11-21;1-4(2)3/h3-16,18H,17H2,1-2H3,(H,30,32);1-3H3
InChIKeyPPAOSMKBJPCVGG-UHFFFAOYSA-N
XLogP6.37
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide with MolForge

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Related Compounds

(E)-3-[4-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]prop-2-enoic acid
CID 177019460
N-[[4-[3-(3-dimethylphosphorylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019605
N-[[4-[3-[6-(dimethylamino)-2-pyridinyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019434
2-[3-[3-[2-[[(4-methyl-3-methylsulfanylbenzoyl)amino]methyl]-4-pyridinyl]phenyl]phenyl]acetic acid
CID 177019495
N-[[4-[3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019310
N-[[4-(2-methoxy-4-pyridinyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019515
N-[[4-[2-(2-hydroxyphenyl)-4-pyridinyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 177019387
4-methyl-3-methylsulfinyl-N-[(4-phenyl-2-pyridinyl)methyl]benzamide
CID 177019349
N-[[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-2-pyridinyl]methyl]-3-(methoxymethylsulfanyl)-4-methylbenzamide
CID 177019469
N-[[4-(4-fluoro-3-pyridin-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-3-methylsulfonylbenzamide
CID 177019414
3-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 110724423
4-methyl-3-methylsulfinyl-N-[[4-[4-(oxetan-3-yl)-3-phenylphenyl]-2-pyridinyl]methyl]benzamide
CID 177019345

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The IUPAC name of N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide (CID 177019493) is N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide.
What is the SMILES notation for N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The canonical SMILES for N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide is CN(C)C.CSc1cc(C(=O)NCc2cc(-c3cccc(-c4ccc(C=O)cc4)c3)ccn2)ccc1C.
What is the InChIKey of N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The InChIKey is PPAOSMKBJPCVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2S.C3H9N/c1-19-6-9-25(16-27(19)33-2)28(32)30-17-26-15-24(12-13-29-26)23-5-3-4-22(14-23)21-10-7-20(18-31)8-11-21;1-4(2)3/h3-16,18H,17H2,1-2H3,(H,30,32);1-3H3.
What are the key properties of N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide?
N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide has a molecular weight of 511.69 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;N-[[4-[3-(4-formylphenyl)phenyl]-2-pyridinyl]methyl]-4-methyl-3-methylsulfanylbenzamide is sourced from PubChem (CID 177019493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).