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

C23H24Cl2N4O4 — CID 71459037

IUPACN-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCCOc1c(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)cc1Cl
InChIInChI=1S/C23H24Cl2N4O4/c1-4-9-32-21-17(24)10-14(11-18(21)25)12-27-23(26)28-22(30)19-13(2)33-29-20(19)15-5-7-16(31-3)8-6-15/h5-8,10-11H,4,9,12H2,1-3H3,(H3,26,27,28,30)
InChIKeyVJDZPEGKZDVQDE-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.00
Rot. Bonds8

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

N-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71459037) has the molecular formula C23H24Cl2N4O4 and a molecular weight of 491.38 g/mol. Its IUPAC name is N-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID71459037
Molecular FormulaC23H24Cl2N4O4
Molecular Weight491.38 g/mol
Exact Mass490.12
IUPAC NameN-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCCOc1c(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)cc1Cl
InChIInChI=1S/C23H24Cl2N4O4/c1-4-9-32-21-17(24)10-14(11-18(21)25)12-27-23(26)28-22(30)19-13(2)33-29-20(19)15-5-7-16(31-3)8-6-15/h5-8,10-11H,4,9,12H2,1-3H3,(H3,26,27,28,30)
InChIKeyVJDZPEGKZDVQDE-UHFFFAOYSA-N
XLogP5.00
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 71459037) is N-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is CCCOc1c(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)cc1Cl.
What is the InChIKey of N-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is VJDZPEGKZDVQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O4/c1-4-9-32-21-17(24)10-14(11-18(21)25)12-27-23(26)28-22(30)19-13(2)33-29-20(19)15-5-7-16(31-3)8-6-15/h5-8,10-11H,4,9,12H2,1-3H3,(H3,26,27,28,30).
What are the key properties of N-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 491.38 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(3,5-dichloro-4-propoxyphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71459037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).