1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide

C23H28N2O6 — CID 85081611

IUPAC1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide
SMILESCOc1cc(C(=O)N2CCC2C(=O)NO)cc(CCCOCc2ccccc2)c1OC
InChIInChI=1S/C23H28N2O6/c1-29-20-14-18(23(27)25-11-10-19(25)22(26)24-28)13-17(21(20)30-2)9-6-12-31-15-16-7-4-3-5-8-16/h3-5,7-8,13-14,19,28H,6,9-12,15H2,1-2H3,(H,24,26)
InChIKeyXBXAGPDUZCBXIF-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.57
Rot. Bonds10

About 1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide

1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide (PubChem CID 85081611) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide.

Molecular Properties

Compound Name1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide
PubChem CID85081611
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide
SMILESCOc1cc(C(=O)N2CCC2C(=O)NO)cc(CCCOCc2ccccc2)c1OC
InChIInChI=1S/C23H28N2O6/c1-29-20-14-18(23(27)25-11-10-19(25)22(26)24-28)13-17(21(20)30-2)9-6-12-31-15-16-7-4-3-5-8-16/h3-5,7-8,13-14,19,28H,6,9-12,15H2,1-2H3,(H,24,26)
InChIKeyXBXAGPDUZCBXIF-UHFFFAOYSA-N
XLogP2.57
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
CID 68682900
(2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid
CID 90842093
(2R)-1-(3,5-dimethoxy-4-methylbenzoyl)-N-hydroxyazetidine-2-carboxamide
CID 10040078
(2R)-1-(4-ethenoxy-3-methoxy-5-prop-2-enylbenzoyl)-N-hydroxyazetidine-2-carboxamide
CID 10471941
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
methyl (2R)-1-[3-[2-(dimethylamino)-2-oxoethyl]-4,5-dimethoxybenzoyl]azetidine-2-carboxylate
CID 68687693
(2R)-1-[3-[2-(dimethylamino)-2-oxoethyl]-4,5-dimethoxybenzoyl]azetidine-2-carboxylic acid
CID 69352193
(2R)-1-(3-bromo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
CID 69378911
N-hydroxy-1-[4-methoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 85079953
methyl (2R)-1-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoyl)azetidine-2-carboxylate
CID 68684071
(2R)-1-(3-iodo-4,5-dimethoxybenzoyl)azetidine-2-carboxylic acid
CID 90823192
8-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-(2-phenylmethoxyethyl)-1-azabicyclo[4.2.0]octane-2-carboxamide
CID 21363745

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide?
The IUPAC name of 1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide (CID 85081611) is 1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide.
What is the SMILES notation for 1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide?
The canonical SMILES for 1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide is COc1cc(C(=O)N2CCC2C(=O)NO)cc(CCCOCc2ccccc2)c1OC.
What is the InChIKey of 1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide?
The InChIKey is XBXAGPDUZCBXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-29-20-14-18(23(27)25-11-10-19(25)22(26)24-28)13-17(21(20)30-2)9-6-12-31-15-16-7-4-3-5-8-16/h3-5,7-8,13-14,19,28H,6,9-12,15H2,1-2H3,(H,24,26).
What are the key properties of 1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide?
1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoyl]-N-hydroxyazetidine-2-carboxamide is sourced from PubChem (CID 85081611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).