N-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C24H25ClN4O4 — CID 58771881

IUPACN-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOC/C=C/c1cc(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)c1
InChIInChI=1S/C24H25ClN4O4/c1-15-21(22(29-33-15)18-6-8-20(32-3)9-7-18)23(30)28-24(26)27-14-17-11-16(5-4-10-31-2)12-19(25)13-17/h4-9,11-13H,10,14H2,1-3H3,(H3,26,27,28,30)/b5-4+
InChIKeyFEXVNFBCAHQKFG-SNAWJCMRSA-N
MW468.94 g/mol
LogP4.22
Rot. Bonds8

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

N-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 58771881) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is N-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID58771881
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC NameN-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOC/C=C/c1cc(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)c1
InChIInChI=1S/C24H25ClN4O4/c1-15-21(22(29-33-15)18-6-8-20(32-3)9-7-18)23(30)28-24(26)27-14-17-11-16(5-4-10-31-2)12-19(25)13-17/h4-9,11-13H,10,14H2,1-3H3,(H3,26,27,28,30)/b5-4+
InChIKeyFEXVNFBCAHQKFG-SNAWJCMRSA-N
XLogP4.22
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.22
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-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 58771881) is N-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is COC/C=C/c1cc(Cl)cc(C/N=C(\N)NC(=O)c2c(-c3ccc(OC)cc3)noc2C)c1.
What is the InChIKey of N-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is FEXVNFBCAHQKFG-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-15-21(22(29-33-15)18-6-8-20(32-3)9-7-18)23(30)28-24(26)27-14-17-11-16(5-4-10-31-2)12-19(25)13-17/h4-9,11-13H,10,14H2,1-3H3,(H3,26,27,28,30)/b5-4+.
What are the key properties of N-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 468.94 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[3-chloro-5-[(E)-3-methoxyprop-1-enyl]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 58771881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).