4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid

C22H28N2O3 — CID 25184205

IUPAC4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid
SMILESCC(C)c1cccc(C(C)(C)NC(=O)NCCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H28N2O3/c1-15(2)18-6-5-7-19(14-18)22(3,4)24-21(27)23-13-12-16-8-10-17(11-9-16)20(25)26/h5-11,14-15H,12-13H2,1-4H3,(H,25,26)(H2,23,24,27)
InChIKeyYZYJVSKLMIABBT-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.29
Rot. Bonds7

About 4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid

4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid (PubChem CID 25184205) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid
PubChem CID25184205
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid
SMILESCC(C)c1cccc(C(C)(C)NC(=O)NCCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H28N2O3/c1-15(2)18-6-5-7-19(14-18)22(3,4)24-21(27)23-13-12-16-8-10-17(11-9-16)20(25)26/h5-11,14-15H,12-13H2,1-4H3,(H,25,26)(H2,23,24,27)
InChIKeyYZYJVSKLMIABBT-UHFFFAOYSA-N
XLogP4.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid
CID 122030006
1-[2-(4-chlorophenyl)propan-2-yl]-3-(2-phenylethyl)urea
CID 113216277
4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]benzoic acid
CID 113303891
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[2-[(2-methoxy-2-phenylacetyl)amino]ethyl]benzoic acid
CID 119038942
4-[2-(2-methoxypropylcarbamoylamino)ethyl]benzoic acid
CID 102699691
4-(aminomethyl)-N-[3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]propyl]benzamide
CID 82097371
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 61160853
1-[2-(4-methoxyphenyl)ethyl]-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972385
4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 119168687
3-methyl-3-(3-propan-2-ylphenyl)butanoic acid
CID 117314732
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]propyl N-[2-(3-propan-2-ylphenyl)propan-2-yl]carbamate
CID 154536141

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid (CID 25184205) is 4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid is CC(C)c1cccc(C(C)(C)NC(=O)NCCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid?
The InChIKey is YZYJVSKLMIABBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15(2)18-6-5-7-19(14-18)22(3,4)24-21(27)23-13-12-16-8-10-17(11-9-16)20(25)26/h5-11,14-15H,12-13H2,1-4H3,(H,25,26)(H2,23,24,27).
What are the key properties of 4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid?
4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid has a molecular weight of 368.48 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]ethyl]benzoic acid is sourced from PubChem (CID 25184205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).