methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate

C22H30N2O4 — CID 4006125

IUPACmethyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCCCCCCc1ccc(C(=O)N(CCC)Cc2nc(C(=O)OC)co2)cc1
InChIInChI=1S/C22H30N2O4/c1-4-6-7-8-9-17-10-12-18(13-11-17)21(25)24(14-5-2)15-20-23-19(16-28-20)22(26)27-3/h10-13,16H,4-9,14-15H2,1-3H3
InChIKeySNNIOTAUKYQINV-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.64
Rot. Bonds11

About methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 4006125) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID4006125
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namemethyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
SMILESCCCCCCc1ccc(C(=O)N(CCC)Cc2nc(C(=O)OC)co2)cc1
InChIInChI=1S/C22H30N2O4/c1-4-6-7-8-9-17-10-12-18(13-11-17)21(25)24(14-5-2)15-20-23-19(16-28-20)22(26)27-3/h10-13,16H,4-9,14-15H2,1-3H3
InChIKeySNNIOTAUKYQINV-UHFFFAOYSA-N
XLogP4.64
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(4-ethylbenzoyl)-(3-methoxypropyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 4538081
2-[[(4-butylbenzoyl)-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 3902815
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(4-pentylbenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 4690718
methyl 2-[[propyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 1197462
methyl 2-[[butanoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 3434185
2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 4044856
methyl 2-[[benzylcarbamoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 811008
methyl 2-[[3-methoxypropyl-[4-(trifluoromethyl)benzoyl]amino]methyl]-1,3-oxazole-4-carboxylate
CID 3876938
methyl 2-[[(2,4-dichlorobenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 1197455
methyl 2-[[3,3-dimethylbutanoyl(propyl)amino]methyl]-1,3-oxazole-4-carboxylate
CID 5138437
methyl 2-[[(2,4-dimethoxybenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 1197468
2-[[(4-methylbenzoyl)-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 4221423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate (CID 4006125) is methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate is CCCCCCc1ccc(C(=O)N(CCC)Cc2nc(C(=O)OC)co2)cc1.
What is the InChIKey of methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is SNNIOTAUKYQINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-4-6-7-8-9-17-10-12-18(13-11-17)21(25)24(14-5-2)15-20-23-19(16-28-20)22(26)27-3/h10-13,16H,4-9,14-15H2,1-3H3.
What are the key properties of methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-hexylbenzoyl)-propylamino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 4006125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).