methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate

C20H27N3O5 — CID 4672610

IUPACmethyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCCOCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C20H27N3O5/c1-5-27-11-7-10-23(12-17-21-16(13-28-17)19(24)26-4)20(25)22-18-14(2)8-6-9-15(18)3/h6,8-9,13H,5,7,10-12H2,1-4H3,(H,22,25)
InChIKeyBLQGSMRZVPNOKX-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.54
Rot. Bonds9

About methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 4672610) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID4672610
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCCOCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C20H27N3O5/c1-5-27-11-7-10-23(12-17-21-16(13-28-17)19(24)26-4)20(25)22-18-14(2)8-6-9-15(18)3/h6,8-9,13H,5,7,10-12H2,1-4H3,(H,22,25)
InChIKeyBLQGSMRZVPNOKX-UHFFFAOYSA-N
XLogP3.54
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 5211368
N-(3-ethoxypropyl)-2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3920716
N-(3-ethoxypropyl)-2-[[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 3993680
methyl 2-[[(4-methoxyphenyl)carbamoyl-pentylamino]methyl]-1,3-oxazole-4-carboxylate
CID 4004369
methyl 2-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4265422
methyl 2-[[3-methoxypropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 4013634
methyl 2-[[(3,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4030458
methyl 2-[[3-methoxypropyl-(2-phenylmethoxyacetyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4997781
methyl 2-[[3-methoxypropyl(naphthalene-1-carbonyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5041718
ethyl 2-[[3-ethoxypropyl-[[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]methyl]carbamoyl]amino]acetate
CID 5126665
methyl 2-[[furan-2-carbonyl(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5039854
methyl 2-[[(4-ethylbenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4538081

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate (CID 4672610) is methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate is CCOCCCN(Cc1nc(C(=O)OC)co1)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is BLQGSMRZVPNOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-5-27-11-7-10-23(12-17-21-16(13-28-17)19(24)26-4)20(25)22-18-14(2)8-6-9-15(18)3/h6,8-9,13H,5,7,10-12H2,1-4H3,(H,22,25).
What are the key properties of methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2,6-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 4672610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).