N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C27H27N3O5 — CID 55825530

IUPACN-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)c2cccc(NC(=O)C3Cc4ccccc4O3)c2)c1C
InChIInChI=1S/C27H27N3O5/c1-16-8-6-13-22(17(16)2)34-18(3)25(31)29-30-26(32)20-10-7-11-21(14-20)28-27(33)24-15-19-9-4-5-12-23(19)35-24/h4-14,18,24H,15H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)
InChIKeyWDFDZGSPRITLLV-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.47
Rot. Bonds6

About N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide

N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 55825530) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID55825530
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC NameN-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)c2cccc(NC(=O)C3Cc4ccccc4O3)c2)c1C
InChIInChI=1S/C27H27N3O5/c1-16-8-6-13-22(17(16)2)34-18(3)25(31)29-30-26(32)20-10-7-11-21(14-20)28-27(33)24-15-19-9-4-5-12-23(19)35-24/h4-14,18,24H,15H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)
InChIKeyWDFDZGSPRITLLV-UHFFFAOYSA-N
XLogP3.47
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]carbamate
CID 55388487
(2R)-N-(3-acetamidophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 41045133
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-iodobenzohydrazide
CID 43004027
2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]-(2-methoxyethyl)amino]acetic acid
CID 119348107
N-[3-[1-(4-propan-2-yloxyphenyl)ethylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55793270
2-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]butanoic acid
CID 120523389
N-[3-[(2-fluoro-4-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 87003571
N-[3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylcarbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55837627
N-[3-(2,2,2-trifluoroethylcarbamoyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18140061
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-fluoro-4-methylbenzohydrazide
CID 42887837
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 17438968
ethyl 4-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]piperidine-1-carboxylate
CID 55821307

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 55825530) is N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is Cc1cccc(OC(C)C(=O)NNC(=O)c2cccc(NC(=O)C3Cc4ccccc4O3)c2)c1C.
What is the InChIKey of N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is WDFDZGSPRITLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-16-8-6-13-22(17(16)2)34-18(3)25(31)29-30-26(32)20-10-7-11-21(14-20)28-27(33)24-15-19-9-4-5-12-23(19)35-24/h4-14,18,24H,15H2,1-3H3,(H,28,33)(H,29,31)(H,30,32).
What are the key properties of N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2,3-dimethylphenoxy)propanoylamino]carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55825530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).