4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid

C23H31N3O3 — CID 122002061

IUPAC4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid
SMILESCCC(CC)(CNC(=O)NCc1ccc(C(=O)O)cc1)NC(C)c1ccccc1
InChIInChI=1S/C23H31N3O3/c1-4-23(5-2,26-17(3)19-9-7-6-8-10-19)16-25-22(29)24-15-18-11-13-20(14-12-18)21(27)28/h6-14,17,26H,4-5,15-16H2,1-3H3,(H,27,28)(H2,24,25,29)
InChIKeyANCAPVZWVLWLSW-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.09
Rot. Bonds10

About 4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid

4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122002061) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid
PubChem CID122002061
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid
SMILESCCC(CC)(CNC(=O)NCc1ccc(C(=O)O)cc1)NC(C)c1ccccc1
InChIInChI=1S/C23H31N3O3/c1-4-23(5-2,26-17(3)19-9-7-6-8-10-19)16-25-22(29)24-15-18-11-13-20(14-12-18)21(27)28/h6-14,17,26H,4-5,15-16H2,1-3H3,(H,27,28)(H2,24,25,29)
InChIKeyANCAPVZWVLWLSW-UHFFFAOYSA-N
XLogP4.09
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[2-(diethylamino)-2-phenylacetyl]amino]methyl]benzoic acid
CID 119353551
4-[[(2-hydroxy-2,3-dimethylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021168
3-[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoyl-methylamino]propanoic acid
CID 122002062
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021167
1-[(4-fluorophenyl)methyl]-3-(1-phenylethyl)urea
CID 51290878
1-[(4-chlorophenyl)methyl]-3-(1-phenylethyl)urea
CID 108899206
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
CID 61186344
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid (CID 122002061) is 4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid is CCC(CC)(CNC(=O)NCc1ccc(C(=O)O)cc1)NC(C)c1ccccc1.
What is the InChIKey of 4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is ANCAPVZWVLWLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-4-23(5-2,26-17(3)19-9-7-6-8-10-19)16-25-22(29)24-15-18-11-13-20(14-12-18)21(27)28/h6-14,17,26H,4-5,15-16H2,1-3H3,(H,27,28)(H2,24,25,29).
What are the key properties of 4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid?
4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 397.52 g/mol, XLogP of 4.09, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-ethyl-2-(1-phenylethylamino)butyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122002061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).