N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide

C25H31N3O7 — CID 46642904

IUPACN-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide
SMILESCCOc1cc(C(=O)NNC(=O)c2cccc(NC(=O)C3CCCO3)c2)cc(OCC)c1OCC
InChIInChI=1S/C25H31N3O7/c1-4-32-20-14-17(15-21(33-5-2)22(20)34-6-3)24(30)28-27-23(29)16-9-7-10-18(13-16)26-25(31)19-11-8-12-35-19/h7,9-10,13-15,19H,4-6,8,11-12H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyRFMDRWCBVJTAFI-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.08
Rot. Bonds10

About N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide

N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide (PubChem CID 46642904) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide
PubChem CID46642904
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC NameN-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide
SMILESCCOc1cc(C(=O)NNC(=O)c2cccc(NC(=O)C3CCCO3)c2)cc(OCC)c1OCC
InChIInChI=1S/C25H31N3O7/c1-4-32-20-14-17(15-21(33-5-2)22(20)34-6-3)24(30)28-27-23(29)16-9-7-10-18(13-16)26-25(31)19-11-8-12-35-19/h7,9-10,13-15,19H,4-6,8,11-12H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyRFMDRWCBVJTAFI-UHFFFAOYSA-N
XLogP3.08
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-ethoxyphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943946
ethyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 2169884
(2S)-N'-(3,4-diethoxybenzoyl)oxolane-2-carbohydrazide
CID 912755
N-[3-[(3-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943923
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
N-[3-[2-(methylamino)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 119504077
(2S)-N-[4-ethoxy-3-(hydroxymethyl)phenyl]oxolane-2-carboxamide
CID 93441465
N-[3-(2-hydroxyethylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 78845452
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
N-[3-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 55655729
N-[3-[(2-amino-2-ethylbutyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 119643641
N-[3-[(2-ethyl-6-methylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634844

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide (CID 46642904) is N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide is CCOc1cc(C(=O)NNC(=O)c2cccc(NC(=O)C3CCCO3)c2)cc(OCC)c1OCC.
What is the InChIKey of N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide?
The InChIKey is RFMDRWCBVJTAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-4-32-20-14-17(15-21(33-5-2)22(20)34-6-3)24(30)28-27-23(29)16-9-7-10-18(13-16)26-25(31)19-11-8-12-35-19/h7,9-10,13-15,19H,4-6,8,11-12H2,1-3H3,(H,26,31)(H,27,29)(H,28,30).
What are the key properties of N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide?
N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 46642904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).