4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid

C20H20N2O5 — CID 119182538

IUPAC4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCc2cccc(NC(=O)C3CCCO3)c2)cc1
InChIInChI=1S/C20H20N2O5/c23-18(14-6-8-15(9-7-14)20(25)26)21-12-13-3-1-4-16(11-13)22-19(24)17-5-2-10-27-17/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeyBSQXWHJLDRCWTP-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.43
Rot. Bonds6

About 4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid

4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid (PubChem CID 119182538) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid
PubChem CID119182538
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCc2cccc(NC(=O)C3CCCO3)c2)cc1
InChIInChI=1S/C20H20N2O5/c23-18(14-6-8-15(9-7-14)20(25)26)21-12-13-3-1-4-16(11-13)22-19(24)17-5-2-10-27-17/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeyBSQXWHJLDRCWTP-UHFFFAOYSA-N
XLogP2.43
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(benzylcarbamoyl)phenyl]oxolane-2-carboxamide
CID 2971215
N-[3-[[3-(methylcarbamoyl)phenyl]methylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 46592689
N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
CID 43601839
N-[3-[[(2-aminobenzoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119945005
N-[3-[[(3-methylphenyl)methylcarbamoylamino]methyl]phenyl]oxolane-2-carboxamide
CID 47758963
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]oxolane-2-carboxamide
CID 60586470
5-[[[3-(oxolane-2-carbonylamino)benzoyl]amino]methyl]furan-2-carboxylic acid
CID 119245842
N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119752027
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
N-[3-[(4-aminobutanoylamino)methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119305213
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119305205

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid?
The IUPAC name of 4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid (CID 119182538) is 4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NCc2cccc(NC(=O)C3CCCO3)c2)cc1.
What is the InChIKey of 4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid?
The InChIKey is BSQXWHJLDRCWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-18(14-6-8-15(9-7-14)20(25)26)21-12-13-3-1-4-16(11-13)22-19(24)17-5-2-10-27-17/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid?
4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(oxolane-2-carbonylamino)phenyl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 119182538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).