3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid

C21H25N3O5S — CID 143752465

IUPAC3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid
SMILESCN(c1cc(CNCCCNC(=O)c2cccc(C=O)c2)cc(C(=O)O)c1)S(C)=O
InChIInChI=1S/C21H25N3O5S/c1-24(30(2)29)19-11-16(10-18(12-19)21(27)28)13-22-7-4-8-23-20(26)17-6-3-5-15(9-17)14-25/h3,5-6,9-12,14,22H,4,7-8,13H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyJBKGUSMIOBRODG-UHFFFAOYSA-N
MW431.51 g/mol
LogP1.84
Rot. Bonds11

About 3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid

3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid (PubChem CID 143752465) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid
PubChem CID143752465
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid
SMILESCN(c1cc(CNCCCNC(=O)c2cccc(C=O)c2)cc(C(=O)O)c1)S(C)=O
InChIInChI=1S/C21H25N3O5S/c1-24(30(2)29)19-11-16(10-18(12-19)21(27)28)13-22-7-4-8-23-20(26)17-6-3-5-15(9-17)14-25/h3,5-6,9-12,14,22H,4,7-8,13H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyJBKGUSMIOBRODG-UHFFFAOYSA-N
XLogP1.84
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-propan-2-ylphenyl] N,N-dimethylcarbamate
CID 143752566
N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene
CID 143752405
N-[3-[[3-(1,1-difluoroethyl)phenyl]methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene
CID 143752291
N-[3-[(3-ethylphenyl)methylamino]propyl]benzamide
CID 142242535
3-formylbenzoic acid;methanol
CID 142242456
3-acetyl-N-[3-[[3-(benzylamino)phenyl]methylamino]propyl]benzamide
CID 143752591
3-(dimethylamino)-N-(3-phenylpropyl)benzamide
CID 25335787
3-formyl-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 141386769
4-[(3-formylbenzoyl)amino]benzoic acid
CID 90105755
4-[[3-(dimethylamino)benzoyl]amino]butanoic acid
CID 43089726
4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid
CID 122030411
3-[2-(dimethylamino)acetyl]benzaldehyde
CID 55272304

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid?
The IUPAC name of 3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid (CID 143752465) is 3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid.
What is the SMILES notation for 3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid?
The canonical SMILES for 3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid is CN(c1cc(CNCCCNC(=O)c2cccc(C=O)c2)cc(C(=O)O)c1)S(C)=O.
What is the InChIKey of 3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid?
The InChIKey is JBKGUSMIOBRODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-24(30(2)29)19-11-16(10-18(12-19)21(27)28)13-22-7-4-8-23-20(26)17-6-3-5-15(9-17)14-25/h3,5-6,9-12,14,22H,4,7-8,13H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid?
3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid has a molecular weight of 431.51 g/mol, XLogP of 1.84, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-formylbenzoyl)amino]propylamino]methyl]-5-[methyl(methylsulfinyl)amino]benzoic acid is sourced from PubChem (CID 143752465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).