methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate

C19H18ClN3O5 — CID 24848501

IUPACmethyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate
SMILESCNC(=O)N/N=C(/c1ccc(Cl)cc1)c1cc2c(cc1CC(=O)OC)OCO2
InChIInChI=1S/C19H18ClN3O5/c1-21-19(25)23-22-18(11-3-5-13(20)6-4-11)14-9-16-15(27-10-28-16)7-12(14)8-17(24)26-2/h3-7,9H,8,10H2,1-2H3,(H2,21,23,25)/b22-18-
InChIKeyGUEULGGWYFCPIA-PYCFMQQDSA-N
MW403.82 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate

methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate (PubChem CID 24848501) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate
PubChem CID24848501
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Namemethyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate
SMILESCNC(=O)N/N=C(/c1ccc(Cl)cc1)c1cc2c(cc1CC(=O)OC)OCO2
InChIInChI=1S/C19H18ClN3O5/c1-21-19(25)23-22-18(11-3-5-13(20)6-4-11)14-9-16-15(27-10-28-16)7-12(14)8-17(24)26-2/h3-7,9H,8,10H2,1-2H3,(H2,21,23,25)/b22-18-
InChIKeyGUEULGGWYFCPIA-PYCFMQQDSA-N
XLogP2.47
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.47
H-Bond Donors ≤ 52
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

1-[[(4-chlorophenyl)-[5-(methylsulfonylmethyl)thiophen-2-yl]methylidene]amino]-3-methylurea
CID 139842839
methyl 2-[3-(4-chlorobenzoyl)-2-methylphenyl]acetate
CID 21325981
2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid
CID 22679082
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
N-(4-chlorophenyl)-N-(ethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 154255142
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-chlorobenzamide
CID 92865420
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
N-[(5-chloro-2-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793489
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9060259

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate?
The IUPAC name of methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate (CID 24848501) is methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate?
The canonical SMILES for methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate is CNC(=O)N/N=C(/c1ccc(Cl)cc1)c1cc2c(cc1CC(=O)OC)OCO2.
What is the InChIKey of methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate?
The InChIKey is GUEULGGWYFCPIA-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c1-21-19(25)23-22-18(11-3-5-13(20)6-4-11)14-9-16-15(27-10-28-16)7-12(14)8-17(24)26-2/h3-7,9H,8,10H2,1-2H3,(H2,21,23,25)/b22-18-.
What are the key properties of methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate?
methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate has a molecular weight of 403.82 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(Z)-C-(4-chlorophenyl)-N-(methylcarbamoylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]acetate is sourced from PubChem (CID 24848501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).