1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid

C21H26N4O5S — CID 151235179

IUPAC1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid
SMILESCC1C(=O)N(c2cccc(CN)c2)C(S(=O)(=O)O)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-15-20(26)25(19-4-2-3-16(13-19)14-22)21(31(27,28)29)24(15)18-7-5-17(6-8-18)23-9-11-30-12-10-23/h2-8,13,15,21H,9-12,14,22H2,1H3,(H,27,28,29)
InChIKeyNPCVWGXJHCIWJS-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.39
Rot. Bonds5

About 1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid

1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid (PubChem CID 151235179) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid
PubChem CID151235179
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid
SMILESCC1C(=O)N(c2cccc(CN)c2)C(S(=O)(=O)O)N1c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H26N4O5S/c1-15-20(26)25(19-4-2-3-16(13-19)14-22)21(31(27,28)29)24(15)18-7-5-17(6-8-18)23-9-11-30-12-10-23/h2-8,13,15,21H,9-12,14,22H2,1H3,(H,27,28,29)
InChIKeyNPCVWGXJHCIWJS-UHFFFAOYSA-N
XLogP1.39
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(3-methylmorpholin-4-yl)phenyl]methanamine
CID 102813467
1-(3-morpholin-4-ylphenyl)propan-2-amine
CID 117314833
1-[3-(aminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106667658
2-(3-morpholin-4-ylphenyl)ethanol
CID 11788996
1-[1-[3-(aminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106835397
[4-[3-(aminomethyl)phenyl]-5H-tetrazol-1-yl]-morpholin-4-ylmethanone
CID 174935530
4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one
CID 102813996
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3-morpholin-4-ylphenyl)ethanone
CID 58144710
[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]methanamine
CID 28801360
3-[3-(aminomethyl)phenyl]-5-methyl-1,3-oxazolidin-2-one
CID 105458801
4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one
CID 63607027
N-[1-[3-(aminomethyl)phenyl]piperidin-4-yl]acetamide
CID 102814279

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid (CID 151235179) is 1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid is CC1C(=O)N(c2cccc(CN)c2)C(S(=O)(=O)O)N1c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid?
The InChIKey is NPCVWGXJHCIWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-15-20(26)25(19-4-2-3-16(13-19)14-22)21(31(27,28)29)24(15)18-7-5-17(6-8-18)23-9-11-30-12-10-23/h2-8,13,15,21H,9-12,14,22H2,1H3,(H,27,28,29).
What are the key properties of 1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid?
1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid has a molecular weight of 446.53 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-4-methyl-3-(4-morpholin-4-ylphenyl)-5-oxoimidazolidine-2-sulfonic acid is sourced from PubChem (CID 151235179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).