cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium

C24H33N2O2+ — CID 2317950

IUPACcyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium
SMILESC[C@H]([NH2+]C1CCCCCCC1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H32N2O2/c1-19(25-21-12-8-3-2-4-9-13-21)24(27)26-22-14-16-23(17-15-22)28-18-20-10-6-5-7-11-20/h5-7,10-11,14-17,19,21,25H,2-4,8-9,12-13,18H2,1H3,(H,26,27)/p+1/t19-/m0/s1
InChIKeyHVMQQUKYXHKFPV-IBGZPJMESA-O
MW381.54 g/mol
LogP4.27
Rot. Bonds7

About cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium

cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium (PubChem CID 2317950) has the molecular formula C24H33N2O2+ and a molecular weight of 381.54 g/mol. Its IUPAC name is cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium.

Molecular Properties

Compound Namecyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium
PubChem CID2317950
Molecular FormulaC24H33N2O2+
Molecular Weight381.54 g/mol
Exact Mass381.25
IUPAC Namecyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium
SMILESC[C@H]([NH2+]C1CCCCCCC1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H32N2O2/c1-19(25-21-12-8-3-2-4-9-13-21)24(27)26-22-14-16-23(17-15-22)28-18-20-10-6-5-7-11-20/h5-7,10-11,14-17,19,21,25H,2-4,8-9,12-13,18H2,1H3,(H,26,27)/p+1/t19-/m0/s1
InChIKeyHVMQQUKYXHKFPV-IBGZPJMESA-O
XLogP4.27
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopentyl-dimethyl-[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium
CID 8875841
(2S)-N-(4-phenylmethoxyphenyl)-2-piperidin-1-ium-1-ylpropanamide
CID 7045428
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
2-(4-acetylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 4879204
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142
2-[acetyl(cyclopentyl)amino]-N-(4-phenylmethoxyphenyl)acetamide
CID 113159367
3-(cyclohexylcarbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 46597632
N-cyclohexyl-2,2-dimethyl-N'-(4-phenylmethoxyphenyl)propanediamide
CID 108959064
furan-2-ylmethyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium
CID 9466817
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 111332432
2-(carbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 4638854
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] cyclohex-3-ene-1-carboxylate
CID 46788126

Frequently Asked Questions

What is the IUPAC name of cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium?
The IUPAC name of cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium (CID 2317950) is cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium.
What is the SMILES notation for cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium?
The canonical SMILES for cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium is C[C@H]([NH2+]C1CCCCCCC1)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium?
The InChIKey is HVMQQUKYXHKFPV-IBGZPJMESA-O. The full InChI is InChI=1S/C24H32N2O2/c1-19(25-21-12-8-3-2-4-9-13-21)24(27)26-22-14-16-23(17-15-22)28-18-20-10-6-5-7-11-20/h5-7,10-11,14-17,19,21,25H,2-4,8-9,12-13,18H2,1H3,(H,26,27)/p+1/t19-/m0/s1.
What are the key properties of cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium?
cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium has a molecular weight of 381.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]azanium is sourced from PubChem (CID 2317950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).