N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide

C27H27N3O6 — CID 170096833

IUPACN-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide
SMILESCc1cc(C(=O)NO)ccc1CN(C(=O)N1CCOCC1)c1cccc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H27N3O6/c1-18-13-21(26(31)28-33)5-6-22(18)16-30(27(32)29-9-11-34-12-10-29)23-4-2-3-19(14-23)20-7-8-24-25(15-20)36-17-35-24/h2-8,13-15,33H,9-12,16-17H2,1H3,(H,28,31)
InChIKeyBTAZIKKECYXKSH-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.97
Rot. Bonds5

About N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide

N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide (PubChem CID 170096833) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide
PubChem CID170096833
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide
SMILESCc1cc(C(=O)NO)ccc1CN(C(=O)N1CCOCC1)c1cccc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H27N3O6/c1-18-13-21(26(31)28-33)5-6-22(18)16-30(27(32)29-9-11-34-12-10-29)23-4-2-3-19(14-23)20-7-8-24-25(15-20)36-17-35-24/h2-8,13-15,33H,9-12,16-17H2,1H3,(H,28,31)
InChIKeyBTAZIKKECYXKSH-UHFFFAOYSA-N
XLogP3.97
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide (CID 170096833) is N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide is Cc1cc(C(=O)NO)ccc1CN(C(=O)N1CCOCC1)c1cccc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide?
The InChIKey is BTAZIKKECYXKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-18-13-21(26(31)28-33)5-6-22(18)16-30(27(32)29-9-11-34-12-10-29)23-4-2-3-19(14-23)20-7-8-24-25(15-20)36-17-35-24/h2-8,13-15,33H,9-12,16-17H2,1H3,(H,28,31).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide?
N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide has a molecular weight of 489.53 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 170096833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).