4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid

C20H24N2O4 — CID 108880613

IUPAC4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid
SMILESCC(NC(=O)NCc1ccc(C(=O)O)cc1)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C20H24N2O4/c1-13(2)16-8-10-18(11-9-16)26-14(3)22-20(25)21-12-15-4-6-17(7-5-15)19(23)24/h4-11,13-14H,12H2,1-3H3,(H,23,24)(H2,21,22,25)
InChIKeyRYWSKHSPHBSMDN-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.73
Rot. Bonds7

About 4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid

4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid (PubChem CID 108880613) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid
PubChem CID108880613
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid
SMILESCC(NC(=O)NCc1ccc(C(=O)O)cc1)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C20H24N2O4/c1-13(2)16-8-10-18(11-9-16)26-14(3)22-20(25)21-12-15-4-6-17(7-5-15)19(23)24/h4-11,13-14H,12H2,1-3H3,(H,23,24)(H2,21,22,25)
InChIKeyRYWSKHSPHBSMDN-UHFFFAOYSA-N
XLogP3.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

1-[(4-methylphenyl)methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880583
1-[[4-(hydroxymethyl)phenyl]methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880780
methyl 4-[[1-(4-hydroxyphenoxy)ethylcarbamoylamino]methyl]benzoate
CID 108871239
1-(2-hydroxypropyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880606
1-(3-methylbutyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880750
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
1-(3-methoxypropyl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880508
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
ethyl N-[2-[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]ethyl]carbamate
CID 108880818
4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 122017519
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]benzoic acid
CID 108879726
4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid
CID 82938801

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid (CID 108880613) is 4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid is CC(NC(=O)NCc1ccc(C(=O)O)cc1)Oc1ccc(C(C)C)cc1.
What is the InChIKey of 4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid?
The InChIKey is RYWSKHSPHBSMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13(2)16-8-10-18(11-9-16)26-14(3)22-20(25)21-12-15-4-6-17(7-5-15)19(23)24/h4-11,13-14H,12H2,1-3H3,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid?
4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid has a molecular weight of 356.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-propan-2-ylphenoxy)ethylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 108880613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).