2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide

C18H18ClN3O3 — CID 4538772

IUPAC2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
SMILESC=CCNC(=O)c1coc(CN(CC=C)C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN3O3/c1-3-9-20-17(23)15-12-25-16(21-15)11-22(10-4-2)18(24)13-5-7-14(19)8-6-13/h3-8,12H,1-2,9-11H2,(H,20,23)
InChIKeyXVUXYFPOTDYASN-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.07
Rot. Bonds8

About 2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide

2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide (PubChem CID 4538772) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
PubChem CID4538772
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
SMILESC=CCNC(=O)c1coc(CN(CC=C)C(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN3O3/c1-3-9-20-17(23)15-12-25-16(21-15)11-22(10-4-2)18(24)13-5-7-14(19)8-6-13/h3-8,12H,1-2,9-11H2,(H,20,23)
InChIKeyXVUXYFPOTDYASN-UHFFFAOYSA-N
XLogP3.07
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-methoxybenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 4242370
2-[[(2-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 5125262
2-[[dodecanoyl(prop-2-enyl)amino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 4584308
2-[[(4-methylbenzoyl)-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 4221423
N-(2-methoxyethyl)-2-[[2-methoxyethyl-(4-methylbenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 4037478
2-[[(4-fluorobenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 5028125
2-[[(4-butylbenzoyl)-propylamino]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 3902815
2-[[(4-butylbenzoyl)-(3-methylbutyl)amino]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 4044856
2-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42829332
4-N-[(4-chlorophenyl)methyl]-1-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043482
2-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 46043300
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(4-pentylbenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 4690718

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide (CID 4538772) is 2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide is C=CCNC(=O)c1coc(CN(CC=C)C(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
The InChIKey is XVUXYFPOTDYASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-3-9-20-17(23)15-12-25-16(21-15)11-22(10-4-2)18(24)13-5-7-14(19)8-6-13/h3-8,12H,1-2,9-11H2,(H,20,23).
What are the key properties of 2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide?
2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide has a molecular weight of 359.81 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorobenzoyl)-prop-2-enylamino]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 4538772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).