4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid

C30H36N2O6 — CID 57343987

IUPAC4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid
SMILESCCOC(=O)c1ccc(C(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C30H36N2O6/c1-2-37-28(35)24-5-3-22(4-6-24)26(38-25-9-7-23(8-10-25)27(33)34)11-12-31-29(36)32-30-16-19-13-20(17-30)15-21(14-19)18-30/h3-10,19-21,26H,2,11-18H2,1H3,(H,33,34)(H2,31,32,36)
InChIKeyKCJCPDPXOXNHDW-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.34
Rot. Bonds10

About 4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid

4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid (PubChem CID 57343987) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid
PubChem CID57343987
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid
SMILESCCOC(=O)c1ccc(C(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C30H36N2O6/c1-2-37-28(35)24-5-3-22(4-6-24)26(38-25-9-7-23(8-10-25)27(33)34)11-12-31-29(36)32-30-16-19-13-20(17-30)15-21(14-19)18-30/h3-10,19-21,26H,2,11-18H2,1H3,(H,33,34)(H2,31,32,36)
InChIKeyKCJCPDPXOXNHDW-UHFFFAOYSA-N
XLogP5.34
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
CID 142708185
3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
CID 142708155
1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea
CID 142708197
ethyl 4-[3-[(3-fluorophenyl)carbamoylamino]-1-(4-methylphenyl)propoxy]benzoate
CID 57344817
ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate
CID 41249551
ethyl 4-[3-[(3-chloropiperidin-4-yl)carbamoylamino]-1-[4-(trifluoromethyl)phenyl]propoxy]benzoate
CID 57343783
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
1-(1-adamantyl)-3-(3-hydroxypentyl)urea
CID 115704022
ethyl 4-[[3-(1-adamantylcarbamoylamino)cyclohexanecarbonyl]oxy-cyanomethyl]benzoate
CID 59168687
pentyl 4-(1-adamantylcarbamoylamino)benzoate
CID 11338104
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888
ethyl 4-(1-adamantylmethylcarbamoylamino)benzoate
CID 2926457

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid?
The IUPAC name of 4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid (CID 57343987) is 4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid.
What is the SMILES notation for 4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid?
The canonical SMILES for 4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid is CCOC(=O)c1ccc(C(CCNC(=O)NC23CC4CC(CC(C4)C2)C3)Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid?
The InChIKey is KCJCPDPXOXNHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-2-37-28(35)24-5-3-22(4-6-24)26(38-25-9-7-23(8-10-25)27(33)34)11-12-31-29(36)32-30-16-19-13-20(17-30)15-21(14-19)18-30/h3-10,19-21,26H,2,11-18H2,1H3,(H,33,34)(H2,31,32,36).
What are the key properties of 4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid?
4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid has a molecular weight of 520.63 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid is sourced from PubChem (CID 57343987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).