N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C22H21ClN4O3 — CID 71453667

IUPACN-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESC=Cc1cc(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)c1
InChIInChI=1S/C22H21ClN4O3/c1-4-14-9-15(11-17(23)10-14)12-25-22(24)26-21(28)19-13(2)30-27-20(19)16-5-7-18(29-3)8-6-16/h4-11H,1,12H2,2-3H3,(H3,24,25,26,28)
InChIKeyFZDNIXHRSZJWSD-UHFFFAOYSA-N
MW424.89 g/mol
LogP4.20
Rot. Bonds6

About N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71453667) has the molecular formula C22H21ClN4O3 and a molecular weight of 424.89 g/mol. Its IUPAC name is N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID71453667
Molecular FormulaC22H21ClN4O3
Molecular Weight424.89 g/mol
Exact Mass424.13
IUPAC NameN-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESC=Cc1cc(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)c1
InChIInChI=1S/C22H21ClN4O3/c1-4-14-9-15(11-17(23)10-14)12-25-22(24)26-21(28)19-13(2)30-27-20(19)16-5-7-18(29-3)8-6-16/h4-11H,1,12H2,2-3H3,(H3,24,25,26,28)
InChIKeyFZDNIXHRSZJWSD-UHFFFAOYSA-N
XLogP4.20
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 71453667) is N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is C=Cc1cc(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)c1.
What is the InChIKey of N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is FZDNIXHRSZJWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3/c1-4-14-9-15(11-17(23)10-14)12-25-22(24)26-21(28)19-13(2)30-27-20(19)16-5-7-18(29-3)8-6-16/h4-11H,1,12H2,2-3H3,(H3,24,25,26,28).
What are the key properties of N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(3-chloro-5-ethenylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71453667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).