2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide

C22H30ClN3O5 — CID 3436571

IUPAC2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide
SMILESCCOCCCNC(=O)c1coc(CN(CCCOCC)C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C22H30ClN3O5/c1-3-29-13-7-11-24-21(27)19-16-31-20(25-19)15-26(12-8-14-30-4-2)22(28)17-9-5-6-10-18(17)23/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H,24,27)
InChIKeyBJQNGKICVYEATD-UHFFFAOYSA-N
MW451.95 g/mol
LogP3.55
Rot. Bonds14

About 2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide

2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide (PubChem CID 3436571) has the molecular formula C22H30ClN3O5 and a molecular weight of 451.95 g/mol. Its IUPAC name is 2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide
PubChem CID3436571
Molecular FormulaC22H30ClN3O5
Molecular Weight451.95 g/mol
Exact Mass451.19
IUPAC Name2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide
SMILESCCOCCCNC(=O)c1coc(CN(CCCOCC)C(=O)c2ccccc2Cl)n1
InChIInChI=1S/C22H30ClN3O5/c1-3-29-13-7-11-24-21(27)19-16-31-20(25-19)15-26(12-8-14-30-4-2)22(28)17-9-5-6-10-18(17)23/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H,24,27)
InChIKeyBJQNGKICVYEATD-UHFFFAOYSA-N
XLogP3.55
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 53.55
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

N-(3-ethoxypropyl)-2-[[3-ethoxypropyl(phenylcarbamoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3920716
2-[[(2-bromobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 5037359
2-[[(3-chloro-2,2-dimethylpropanoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide
CID 3645479
N-(3-ethoxypropyl)-2-[[3-ethoxypropyl-[(2-fluorophenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 3993680
N-(3-ethoxypropyl)-2-[[3-ethoxypropyl(octanoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3654856
ethyl 2-[[3-ethoxypropyl-[[4-(3-ethoxypropylcarbamoyl)-1,3-oxazol-2-yl]methyl]carbamoyl]amino]acetate
CID 5126665
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-phenylacetyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3454944
2-[[(2-methylbenzoyl)-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 3891590
2-[[(2-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 5125262
N-(3-methoxypropyl)-2-[[3-methoxypropyl-[(2R)-2-phenylbutanoyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 7271474
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(4-pentylbenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 4690718
2-[[(3-fluorobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 4567958

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide (CID 3436571) is 2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide is CCOCCCNC(=O)c1coc(CN(CCCOCC)C(=O)c2ccccc2Cl)n1.
What is the InChIKey of 2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide?
The InChIKey is BJQNGKICVYEATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O5/c1-3-29-13-7-11-24-21(27)19-16-31-20(25-19)15-26(12-8-14-30-4-2)22(28)17-9-5-6-10-18(17)23/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H,24,27).
What are the key properties of 2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide?
2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 3.55, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]methyl]-N-(3-ethoxypropyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3436571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).