4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid

C20H24N4O5 — CID 155146491

IUPAC4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid
SMILESCOc1ccc(COc2cc(C(N)=O)cc(N)c2NCC=CCNC(=O)O)cc1
InChIInChI=1S/C20H24N4O5/c1-28-15-6-4-13(5-7-15)12-29-17-11-14(19(22)25)10-16(21)18(17)23-8-2-3-9-24-20(26)27/h2-7,10-11,23-24H,8-9,12,21H2,1H3,(H2,22,25)(H,26,27)
InChIKeyJLWSLLNMFGYFJD-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.19
Rot. Bonds10

About 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid

4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid (PubChem CID 155146491) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid.

Molecular Properties

Compound Name4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid
PubChem CID155146491
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid
SMILESCOc1ccc(COc2cc(C(N)=O)cc(N)c2NCC=CCNC(=O)O)cc1
InChIInChI=1S/C20H24N4O5/c1-28-15-6-4-13(5-7-15)12-29-17-11-14(19(22)25)10-16(21)18(17)23-8-2-3-9-24-20(26)27/h2-7,10-11,23-24H,8-9,12,21H2,1H3,(H2,22,25)(H,26,27)
InChIKeyJLWSLLNMFGYFJD-UHFFFAOYSA-N
XLogP2.19
TPSA148.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid?
The IUPAC name of 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid (CID 155146491) is 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid.
What is the SMILES notation for 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid?
The canonical SMILES for 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid is COc1ccc(COc2cc(C(N)=O)cc(N)c2NCC=CCNC(=O)O)cc1.
What is the InChIKey of 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid?
The InChIKey is JLWSLLNMFGYFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-28-15-6-4-13(5-7-15)12-29-17-11-14(19(22)25)10-16(21)18(17)23-8-2-3-9-24-20(26)27/h2-7,10-11,23-24H,8-9,12,21H2,1H3,(H2,22,25)(H,26,27).
What are the key properties of 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid?
4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid has a molecular weight of 400.44 g/mol, XLogP of 2.19, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid is sourced from PubChem (CID 155146491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).