[4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate

C21H28N2O5S — CID 3432531

IUPAC[4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C21H28N2O5S/c1-16-7-5-8-20(17(16)2)22-21(24)23(13-6-14-27-3)15-18-9-11-19(12-10-18)28-29(4,25)26/h5,7-12H,6,13-15H2,1-4H3,(H,22,24)
InChIKeyAOIMABLNXBZXKT-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.71
Rot. Bonds9

About [4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate

[4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3432531) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3432531
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C21H28N2O5S/c1-16-7-5-8-20(17(16)2)22-21(24)23(13-6-14-27-3)15-18-9-11-19(12-10-18)28-29(4,25)26/h5,7-12H,6,13-15H2,1-4H3,(H,22,24)
InChIKeyAOIMABLNXBZXKT-UHFFFAOYSA-N
XLogP3.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[butyl-[(2-fluorophenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3929738
[3-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4088813
[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42775572
[4-[[butyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4593867
[4-[[3-methoxypropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4239614
[4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4653596
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776024
[3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 3611617
[3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 5130568
[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 5179532
[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4182567
1-benzyl-3-(2-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47072864

Frequently Asked Questions

What is the IUPAC name of [4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate (CID 3432531) is [4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate is COCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1cccc(C)c1C.
What is the InChIKey of [4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is AOIMABLNXBZXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-16-7-5-8-20(17(16)2)22-21(24)23(13-6-14-27-3)15-18-9-11-19(12-10-18)28-29(4,25)26/h5,7-12H,6,13-15H2,1-4H3,(H,22,24).
What are the key properties of [4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate?
[4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 420.53 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2,3-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3432531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).