[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium

C18H27N2O+ — CID 8644721

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium
SMILESC[C@@H]1CCCC[C@H]1[NH2+][C@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C18H26N2O/c1-13-7-5-6-10-16(13)20-17(14-8-3-2-4-9-14)18(21)19-15-11-12-15/h2-4,8-9,13,15-17,20H,5-7,10-12H2,1H3,(H,19,21)/p+1/t13-,16-,17+/m1/s1
InChIKeyMGTSYSOEKKMYSS-XYPHTWIQSA-O
MW287.43 g/mol
LogP2.15
Rot. Bonds5

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium (PubChem CID 8644721) has the molecular formula C18H27N2O+ and a molecular weight of 287.43 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium
PubChem CID8644721
Molecular FormulaC18H27N2O+
Molecular Weight287.43 g/mol
Exact Mass287.21
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium
SMILESC[C@@H]1CCCC[C@H]1[NH2+][C@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C18H26N2O/c1-13-7-5-6-10-16(13)20-17(14-8-3-2-4-9-14)18(21)19-15-11-12-15/h2-4,8-9,13,15-17,20H,5-7,10-12H2,1H3,(H,19,21)/p+1/t13-,16-,17+/m1/s1
InChIKeyMGTSYSOEKKMYSS-XYPHTWIQSA-O
XLogP2.15
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium (CID 8644721) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium is C[C@@H]1CCCC[C@H]1[NH2+][C@H](C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium?
The InChIKey is MGTSYSOEKKMYSS-XYPHTWIQSA-O. The full InChI is InChI=1S/C18H26N2O/c1-13-7-5-6-10-16(13)20-17(14-8-3-2-4-9-14)18(21)19-15-11-12-15/h2-4,8-9,13,15-17,20H,5-7,10-12H2,1H3,(H,19,21)/p+1/t13-,16-,17+/m1/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium has a molecular weight of 287.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(1R,2R)-2-methylcyclohexyl]azanium is sourced from PubChem (CID 8644721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).