4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid

C20H22N2O4 — CID 122010133

IUPAC4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC1CCOC(c2ccccc2)C1
InChIInChI=1S/C20H22N2O4/c23-19(24)16-8-6-14(7-9-16)13-21-20(25)22-17-10-11-26-18(12-17)15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,23,24)(H2,21,22,25)
InChIKeyJKZIWGOXACCIBW-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.10
Rot. Bonds5

About 4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid

4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid (PubChem CID 122010133) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
PubChem CID122010133
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC1CCOC(c2ccccc2)C1
InChIInChI=1S/C20H22N2O4/c23-19(24)16-8-6-14(7-9-16)13-21-20(25)22-17-10-11-26-18(12-17)15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,23,24)(H2,21,22,25)
InChIKeyJKZIWGOXACCIBW-UHFFFAOYSA-N
XLogP3.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
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1-(4-acetylphenyl)-3-(2-phenyloxan-4-yl)urea
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1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
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1-[2-(3-fluorophenyl)ethyl]-3-[(2R,4R)-2-phenyloxan-4-yl]urea
CID 99717246
1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea
CID 99622073
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4R)-2-phenyloxan-4-yl]urea
CID 98892090
1-[[(2R)-2-methylthiolan-2-yl]methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
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1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea
CID 75507981
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenyloxan-4-yl)urea
CID 75523195
1-[(2S,4R)-2-phenyloxan-4-yl]-3-[(1S,2R,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]urea
CID 129429595
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid (CID 122010133) is 4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NC1CCOC(c2ccccc2)C1.
What is the InChIKey of 4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid?
The InChIKey is JKZIWGOXACCIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-19(24)16-8-6-14(7-9-16)13-21-20(25)22-17-10-11-26-18(12-17)15-4-2-1-3-5-15/h1-9,17-18H,10-13H2,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid?
4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-phenyloxan-4-yl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122010133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).