3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C17H22N4O3 — CID 68867028

IUPAC3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(C2=NOC(C(N)=O)C2)c(OCC)c1)N1CCCC1
InChIInChI=1S/C17H22N4O3/c1-2-23-14-9-11(16(18)21-7-3-4-8-21)5-6-12(14)13-10-15(17(19)22)24-20-13/h5-6,9,15,18H,2-4,7-8,10H2,1H3,(H2,19,22)/b18-16-
InChIKeyCFXCMSSTBXTVHR-VLGSPTGOSA-N
MW330.39 g/mol
LogP1.48
Rot. Bonds5

About 3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 68867028) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID68867028
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(C2=NOC(C(N)=O)C2)c(OCC)c1)N1CCCC1
InChIInChI=1S/C17H22N4O3/c1-2-23-14-9-11(16(18)21-7-3-4-8-21)5-6-12(14)13-10-15(17(19)22)24-20-13/h5-6,9,15,18H,2-4,7-8,10H2,1H3,(H2,19,22)/b18-16-
InChIKeyCFXCMSSTBXTVHR-VLGSPTGOSA-N
XLogP1.48
TPSA101.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.48
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

1-(5-chlorothiophen-2-yl)-3-[3-[2-cyclopentyloxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propan-1-one
CID 160650851
(3,4-dimethoxyphenyl)-piperidin-1-ylmethanimine
CID 63179479
ethyl 1-(4-carbamoylbenzenecarboximidoyl)piperidine-4-carboxylate
CID 142175109
3-[2-methylsulfanyl-4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2-oxazole-5-carboxamide
CID 68863147
1-(3,4-diethoxybenzoyl)piperidine-4-carboxamide
CID 976244
[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-morpholin-4-ylmethanone
CID 40638457
3-ethoxy-5-methyl-N-(5-methyl-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 70670924
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
(4-methoxyphenyl)-pyrrolidin-1-ylmethanimine
CID 11788947
1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428
3-ethoxy-4-methoxy-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 30493384
(5S)-3-(2,5-dimethoxyphenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503901

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 68867028) is 3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is [H]/N=C(/c1ccc(C2=NOC(C(N)=O)C2)c(OCC)c1)N1CCCC1.
What is the InChIKey of 3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is CFXCMSSTBXTVHR-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-2-23-14-9-11(16(18)21-7-3-4-8-21)5-6-12(14)13-10-15(17(19)22)24-20-13/h5-6,9,15,18H,2-4,7-8,10H2,1H3,(H2,19,22)/b18-16-.
What are the key properties of 3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-4-(pyrrolidine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 68867028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).