3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate

C18H18ClN2O5- — CID 9393558

IUPAC3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
SMILESC/C(=N/NC(=O)COc1ccc(Cl)cc1)c1cc(CCC(=O)[O-])oc1C
InChIInChI=1S/C18H19ClN2O5/c1-11(16-9-15(26-12(16)2)7-8-18(23)24)20-21-17(22)10-25-14-5-3-13(19)4-6-14/h3-6,9H,7-8,10H2,1-2H3,(H,21,22)(H,23,24)/p-1/b20-11-
InChIKeyJXPCGBIRWUKZLB-JAIQZWGSSA-M
MW377.80 g/mol
LogP1.84
Rot. Bonds8

About 3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate

3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate (PubChem CID 9393558) has the molecular formula C18H18ClN2O5- and a molecular weight of 377.80 g/mol. Its IUPAC name is 3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate.

Molecular Properties

Compound Name3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
PubChem CID9393558
Molecular FormulaC18H18ClN2O5-
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
SMILESC/C(=N/NC(=O)COc1ccc(Cl)cc1)c1cc(CCC(=O)[O-])oc1C
InChIInChI=1S/C18H19ClN2O5/c1-11(16-9-15(26-12(16)2)7-8-18(23)24)20-21-17(22)10-25-14-5-3-13(19)4-6-14/h3-6,9H,7-8,10H2,1-2H3,(H,21,22)(H,23,24)/p-1/b20-11-
InChIKeyJXPCGBIRWUKZLB-JAIQZWGSSA-M
XLogP1.84
TPSA103.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
CID 9391511
2-(4-chlorophenoxy)-N-[1-(2,4-dimethylphenyl)ethylideneamino]acetamide
CID 4146329
2-(4-bromophenoxy)-N-[(Z)-1-(2,5-dimethylfuran-3-yl)ethylideneamino]acetamide
CID 9359002
3-[4-[(Z)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
CID 9394586
2-(4-chlorophenoxy)-N-[(Z)-1-(2,3,4-trichlorophenyl)ethylideneamino]acetamide
CID 7934897
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(4-methylphenoxy)acetamide
CID 5398012
3-[4-[(Z)-N-[(2,5-dichlorobenzoyl)amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
CID 9394998
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4258714
2-(4-cyanophenoxy)-N-[(Z)-1-(2,5-dichlorophenyl)ethylideneamino]acetamide
CID 9316609
2-(4-chlorophenoxy)-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]acetamide
CID 6062096
3-[4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
CID 9391439
2-(4-chlorophenoxy)-N-(3,3-dimethylbutan-2-ylideneamino)acetamide
CID 3467390

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The IUPAC name of 3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate (CID 9393558) is 3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate.
What is the SMILES notation for 3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The canonical SMILES for 3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate is C/C(=N/NC(=O)COc1ccc(Cl)cc1)c1cc(CCC(=O)[O-])oc1C.
What is the InChIKey of 3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The InChIKey is JXPCGBIRWUKZLB-JAIQZWGSSA-M. The full InChI is InChI=1S/C18H19ClN2O5/c1-11(16-9-15(26-12(16)2)7-8-18(23)24)20-21-17(22)10-25-14-5-3-13(19)4-6-14/h3-6,9H,7-8,10H2,1-2H3,(H,21,22)(H,23,24)/p-1/b20-11-.
What are the key properties of 3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate has a molecular weight of 377.80 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate is sourced from PubChem (CID 9393558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).