[2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate

C21H22N2O7 — CID 2326725

IUPAC[2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)Nc2ccc(N(C)C)cc2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C21H22N2O7/c1-12(24)28-18-10-15(11-19(29-13(2)25)20(18)30-14(3)26)21(27)22-16-6-8-17(9-7-16)23(4)5/h6-11H,1-5H3,(H,22,27)
InChIKeySXHFVZPTCRFDDQ-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.78
Rot. Bonds6

About [2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate

[2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate (PubChem CID 2326725) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate
PubChem CID2326725
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cc(C(=O)Nc2ccc(N(C)C)cc2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C21H22N2O7/c1-12(24)28-18-10-15(11-19(29-13(2)25)20(18)30-14(3)26)21(27)22-16-6-8-17(9-7-16)23(4)5/h6-11H,1-5H3,(H,22,27)
InChIKeySXHFVZPTCRFDDQ-UHFFFAOYSA-N
XLogP2.78
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,3-diacetyloxy-5-(phenylcarbamoyl)phenyl] acetate
CID 14793866
N-[4-(dimethylamino)phenyl]-3,5-dimethylbenzamide
CID 918563
N-(4-acetamidophenyl)-4-(dimethylamino)benzamide
CID 669679
[2,3-diacetyloxy-5-(methylcarbamoyl)phenyl] acetate
CID 23335105
[2,3-diacetyloxy-5-[[4-[(3-acetylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
CID 154791697
[2,3-diacetyloxy-5-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamoyl]phenyl] acetate
CID 45270167
N-[4-[acetyl(methyl)amino]phenyl]-3,4,5-triethoxybenzamide
CID 1346461
4-(dimethylamino)-N-(4-methoxyphenyl)benzamide
CID 867710
[4-[[4-(dimethylamino)benzoyl]amino]phenyl] carbamate
CID 151717833
[2,6-dichloro-4-[(4-hydroxyphenyl)carbamoyl]phenyl] acetate
CID 17361787
4-[[4-(dimethylamino)phenyl]carbamoyl]benzoyl chloride
CID 122527773
4-(dimethylamino)-N-(4-iodophenyl)benzamide
CID 590767

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate (CID 2326725) is [2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cc(C(=O)Nc2ccc(N(C)C)cc2)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate?
The InChIKey is SXHFVZPTCRFDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-12(24)28-18-10-15(11-19(29-13(2)25)20(18)30-14(3)26)21(27)22-16-6-8-17(9-7-16)23(4)5/h6-11H,1-5H3,(H,22,27).
What are the key properties of [2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate?
[2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate has a molecular weight of 414.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-5-[[4-(dimethylamino)phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 2326725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).