3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate

C20H25N3O5 — CID 68741685

IUPAC3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate
SMILESCc1ccoc1C(=O)Nc1ccc(C(=O)NC(CC(=O)[O-])C[N+](C)(C)C)cc1
InChIInChI=1S/C20H25N3O5/c1-13-9-10-28-18(13)20(27)21-15-7-5-14(6-8-15)19(26)22-16(11-17(24)25)12-23(2,3)4/h5-10,16H,11-12H2,1-4H3,(H2-,21,22,24,25,26,27)
InChIKeyZBUIBINPIKQRFZ-UHFFFAOYSA-N
MW387.44 g/mol
LogP0.78
Rot. Bonds8

About 3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate

3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate (PubChem CID 68741685) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate
PubChem CID68741685
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate
SMILESCc1ccoc1C(=O)Nc1ccc(C(=O)NC(CC(=O)[O-])C[N+](C)(C)C)cc1
InChIInChI=1S/C20H25N3O5/c1-13-9-10-28-18(13)20(27)21-15-7-5-14(6-8-15)19(26)22-16(11-17(24)25)12-23(2,3)4/h5-10,16H,11-12H2,1-4H3,(H2-,21,22,24,25,26,27)
InChIKeyZBUIBINPIKQRFZ-UHFFFAOYSA-N
XLogP0.78
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[[4-(2-phenylethynyl)benzoyl]amino]-4-(trimethylazaniumyl)butanoate
CID 68744388
3-[4-[(3-methylfuran-2-carbonyl)amino]phenyl]butanoic acid
CID 104501841
N-(4-aminophenyl)-3-methylfuran-2-carboxamide
CID 16772874
3-methyl-N-(4-propan-2-yloxyphenyl)furan-2-carboxamide
CID 110695656
2-methyl-2-[4-[(3-methylfuran-2-carbonyl)amino]phenyl]propanoic acid
CID 80549404
N-(3-cyano-4-fluorophenyl)-3-methylfuran-2-carboxamide
CID 62315619
N-(4-bromo-3,5-dimethylphenyl)-3-methylfuran-2-carboxamide
CID 103581989
N-(1-hydroxy-4-methylpentan-2-yl)-3-methylfuran-2-carboxamide
CID 61247341
[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-methylfuran-2-carboxylate
CID 27118112
3-methyl-N-(3-methylphenyl)furan-2-carboxamide
CID 38770464
N-(2-aminobutyl)-3-methylfuran-2-carboxamide
CID 63732617
piperidin-4-yl 4-[(3-methylfuran-2-carbonyl)amino]benzoate
CID 75430151

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate (CID 68741685) is 3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate is Cc1ccoc1C(=O)Nc1ccc(C(=O)NC(CC(=O)[O-])C[N+](C)(C)C)cc1.
What is the InChIKey of 3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is ZBUIBINPIKQRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-13-9-10-28-18(13)20(27)21-15-7-5-14(6-8-15)19(26)22-16(11-17(24)25)12-23(2,3)4/h5-10,16H,11-12H2,1-4H3,(H2-,21,22,24,25,26,27).
What are the key properties of 3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate?
3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 387.44 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-methylfuran-2-carbonyl)amino]benzoyl]amino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 68741685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).