N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

C21H20Cl2N4O3 — CID 58962985

IUPACN-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H20Cl2N4O3/c1-3-29-17-6-4-14(5-7-17)19-18(12(2)30-27-19)20(28)26-21(24)25-11-13-8-15(22)10-16(23)9-13/h4-10H,3,11H2,1-2H3,(H3,24,25,26,28)
InChIKeyDQTNWPBHBKWASA-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.60
Rot. Bonds6

About N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 58962985) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID58962985
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC NameN-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H20Cl2N4O3/c1-3-29-17-6-4-14(5-7-17)19-18(12(2)30-27-19)20(28)26-21(24)25-11-13-8-15(22)10-16(23)9-13/h4-10H,3,11H2,1-2H3,(H3,24,25,26,28)
InChIKeyDQTNWPBHBKWASA-UHFFFAOYSA-N
XLogP4.60
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.60
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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Related Compounds

3-[[3-[[[amino-[[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methylidene]amino]methyl]-5-chlorophenyl]methoxy]-3-oxopropanoic acid
CID 91208227
3-(4-ethoxyphenyl)-5-methyl-N-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]-1,2-oxazole-4-carboxamide
CID 15941441
N-[N'-[(4-amino-3-chlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58962983
N-[N'-[[3,5-dichloro-4-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 58771867
[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamic acid
CID 68584243
N-[2-(4-ethoxyphenyl)ethyl]-5-methyl-3-pyridin-4-yl-1,2-oxazole-4-carboxamide
CID 53001941
tert-butyl N-[N'-[[3,5-dichloro-4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]methyl]-N-[5-methyl-3-(4-prop-2-enoxyphenyl)-1,2-oxazole-4-carbonyl]carbamimidoyl]carbamate
CID 59340961
3-(2-chloro-6-fluorophenyl)-N'-(4-ethoxybenzoyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 26261602
3-(3-bromophenyl)-N-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805638
ethyl 3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 134588402
ethyl 5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108777355
ethyl 3-(4-chlorophenyl)-5-[[2-(4-methylphenoxy)acetyl]amino]-1,2-oxazole-4-carboxylate
CID 108742922

Frequently Asked Questions

What is the IUPAC name of N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 58962985) is N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is CCOc1ccc(-c2noc(C)c2C(=O)N/C(N)=N/Cc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is DQTNWPBHBKWASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-3-29-17-6-4-14(5-7-17)19-18(12(2)30-27-19)20(28)26-21(24)25-11-13-8-15(22)10-16(23)9-13/h4-10H,3,11H2,1-2H3,(H3,24,25,26,28).
What are the key properties of N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 447.32 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[(3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 58962985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).