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

C22H27N2O5- — CID 9391511

IUPAC3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
SMILESC/C(=N/NC(=O)COc1ccc(C(C)(C)C)cc1)c1cc(CCC(=O)[O-])oc1C
InChIInChI=1S/C22H28N2O5/c1-14(19-12-18(29-15(19)2)10-11-21(26)27)23-24-20(25)13-28-17-8-6-16(7-9-17)22(3,4)5/h6-9,12H,10-11,13H2,1-5H3,(H,24,25)(H,26,27)/p-1/b23-14-
InChIKeyDPGJVUMHRKZHOK-UCQKPKSFSA-M
MW399.47 g/mol
LogP2.49
Rot. Bonds8

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

3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate (PubChem CID 9391511) has the molecular formula C22H27N2O5- and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate.

Molecular Properties

Compound Name3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
PubChem CID9391511
Molecular FormulaC22H27N2O5-
Molecular Weight399.47 g/mol
Exact Mass399.19
IUPAC Name3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
SMILESC/C(=N/NC(=O)COc1ccc(C(C)(C)C)cc1)c1cc(CCC(=O)[O-])oc1C
InChIInChI=1S/C22H28N2O5/c1-14(19-12-18(29-15(19)2)10-11-21(26)27)23-24-20(25)13-28-17-8-6-16(7-9-17)22(3,4)5/h6-9,12H,10-11,13H2,1-5H3,(H,24,25)(H,26,27)/p-1/b23-14-
InChIKeyDPGJVUMHRKZHOK-UCQKPKSFSA-M
XLogP2.49
TPSA103.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The IUPAC name of 3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate (CID 9391511) is 3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate.
What is the SMILES notation for 3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The canonical SMILES for 3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate is C/C(=N/NC(=O)COc1ccc(C(C)(C)C)cc1)c1cc(CCC(=O)[O-])oc1C.
What is the InChIKey of 3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The InChIKey is DPGJVUMHRKZHOK-UCQKPKSFSA-M. The full InChI is InChI=1S/C22H28N2O5/c1-14(19-12-18(29-15(19)2)10-11-21(26)27)23-24-20(25)13-28-17-8-6-16(7-9-17)22(3,4)5/h6-9,12H,10-11,13H2,1-5H3,(H,24,25)(H,26,27)/p-1/b23-14-.
What are the key properties of 3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
3-[4-[(Z)-N-[[2-(4-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate has a molecular weight of 399.47 g/mol, XLogP of 2.49, 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-tert-butylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate is sourced from PubChem (CID 9391511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).