3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid

C27H32N2O4 — CID 142708155

IUPAC3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
SMILESO=C(NCCC(Oc1cccc(C(=O)O)c1)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32N2O4/c30-25(31)22-7-4-8-23(14-22)33-24(21-5-2-1-3-6-21)9-10-28-26(32)29-27-15-18-11-19(16-27)13-20(12-18)17-27/h1-8,14,18-20,24H,9-13,15-17H2,(H,30,31)(H2,28,29,32)
InChIKeyYOSKYDTXYCMWAS-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.16
Rot. Bonds8

About 3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid

3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid (PubChem CID 142708155) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
PubChem CID142708155
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
SMILESO=C(NCCC(Oc1cccc(C(=O)O)c1)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32N2O4/c30-25(31)22-7-4-8-23(14-22)33-24(21-5-2-1-3-6-21)9-10-28-26(32)29-27-15-18-11-19(16-27)13-20(12-18)17-27/h1-8,14,18-20,24H,9-13,15-17H2,(H,30,31)(H2,28,29,32)
InChIKeyYOSKYDTXYCMWAS-UHFFFAOYSA-N
XLogP5.16
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid
CID 142708185
1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea
CID 142708197
4-[3-(1-adamantylcarbamoylamino)-1-(4-ethoxycarbonylphenyl)propoxy]benzoic acid
CID 57343987
3-[3-(1-adamantylcarbamoylamino)phenoxy]benzoic acid
CID 25014864
3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid
CID 16757353
1-(1-adamantyl)-3-[(3-methoxyphenyl)methyl]urea
CID 2982025
1-(1-bicyclo[1.1.1]pentanyl)-3-[[3-(difluoromethoxy)phenyl]methyl]urea
CID 169150536
1-(1-adamantyl)-3-[3-(difluoromethoxy)phenyl]urea
CID 70694281
1-(1-adamantyl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 108896104
3-[(1-adamantylamino)methyl]benzoic acid
CID 103231285
(2R)-N-(1-adamantyl)-2-phenoxybutanamide
CID 40584781
N-(1-adamantylcarbamothioyl)-3-phenylmethoxybenzamide
CID 4631773

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid?
The IUPAC name of 3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid (CID 142708155) is 3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid.
What is the SMILES notation for 3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid?
The canonical SMILES for 3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid is O=C(NCCC(Oc1cccc(C(=O)O)c1)c1ccccc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid?
The InChIKey is YOSKYDTXYCMWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c30-25(31)22-7-4-8-23(14-22)33-24(21-5-2-1-3-6-21)9-10-28-26(32)29-27-15-18-11-19(16-27)13-20(12-18)17-27/h1-8,14,18-20,24H,9-13,15-17H2,(H,30,31)(H2,28,29,32).
What are the key properties of 3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid?
3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid has a molecular weight of 448.56 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-adamantylcarbamoylamino)-1-phenylpropoxy]benzoic acid is sourced from PubChem (CID 142708155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).