4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate

C20H24N4O5 — CID 175487153

IUPAC4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate
SMILESCOc1ccc(COc2cc(C(N)=O)cc(N)c2NCC=CCOC(N)=O)cc1
InChIInChI=1S/C20H24N4O5/c1-27-15-6-4-13(5-7-15)12-29-17-11-14(19(22)25)10-16(21)18(17)24-8-2-3-9-28-20(23)26/h2-7,10-11,24H,8-9,12,21H2,1H3,(H2,22,25)(H2,23,26)
InChIKeyJVPNOCWBQYYZMK-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.02
Rot. Bonds10

About 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate

4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate (PubChem CID 175487153) 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-enyl carbamate.

Molecular Properties

Compound Name4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate
PubChem CID175487153
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate
SMILESCOc1ccc(COc2cc(C(N)=O)cc(N)c2NCC=CCOC(N)=O)cc1
InChIInChI=1S/C20H24N4O5/c1-27-15-6-4-13(5-7-15)12-29-17-11-14(19(22)25)10-16(21)18(17)24-8-2-3-9-28-20(23)26/h2-7,10-11,24H,8-9,12,21H2,1H3,(H2,22,25)(H2,23,26)
InChIKeyJVPNOCWBQYYZMK-UHFFFAOYSA-N
XLogP2.02
TPSA151.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enylcarbamic acid
CID 155146491
4-amino-3-[(4-methoxyphenyl)methoxy]benzamide
CID 63356500
4-[(2-amino-4-methoxyphenoxy)methyl]benzamide
CID 24689715
3-amino-4-(but-2-enylamino)-5-(3-methoxypropoxy)benzamide
CID 172842329
3-amino-4-[[(E)-4-[2-amino-6-[(4-methoxyphenyl)methoxy]anilino]-2,3-dimethylbut-2-enyl]amino]benzamide
CID 138527680
methyl 4-amino-3-[(4-methoxyphenyl)methoxy]benzoate
CID 43380178
[(E)-4-[4-carbamoyl-2-(3-methoxypropoxy)-6-nitroanilino]but-2-enyl] carbamate
CID 175148035
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
3-amino-4-[[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]amino]-5-(3-hydroxypropoxy)benzamide
CID 155786934
1-[(2E,6E)-5,8-bis[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]octa-2,6-dienyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazole-5-carboxamide
CID 155146529
4-[(3-amino-4-methoxyphenyl)methoxy]benzamide
CID 28557381
4-[(4-tert-butylphenyl)methoxy]-3-methoxybenzamide
CID 82186131

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate?
The IUPAC name of 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate (CID 175487153) is 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate.
What is the SMILES notation for 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate?
The canonical SMILES for 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate is COc1ccc(COc2cc(C(N)=O)cc(N)c2NCC=CCOC(N)=O)cc1.
What is the InChIKey of 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate?
The InChIKey is JVPNOCWBQYYZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-27-15-6-4-13(5-7-15)12-29-17-11-14(19(22)25)10-16(21)18(17)24-8-2-3-9-28-20(23)26/h2-7,10-11,24H,8-9,12,21H2,1H3,(H2,22,25)(H2,23,26).
What are the key properties of 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate?
4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate has a molecular weight of 400.44 g/mol, XLogP of 2.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-carbamoyl-6-[(4-methoxyphenyl)methoxy]anilino]but-2-enyl carbamate is sourced from PubChem (CID 175487153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).