[2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium

C28H33N2O2+ — CID 2393745

IUPAC[2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium
SMILESO=C(C[NH+](Cc1ccccc1O)C1CCCCC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N2O2/c31-26-19-11-10-16-24(26)20-30(25-17-8-3-9-18-25)21-27(32)29-28(22-12-4-1-5-13-22)23-14-6-2-7-15-23/h1-2,4-7,10-16,19,25,28,31H,3,8-9,17-18,20-21H2,(H,29,32)/p+1
InChIKeyLCFOPTLAHZLLIQ-UHFFFAOYSA-O
MW429.58 g/mol
LogP4.02
Rot. Bonds8

About [2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium

[2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium (PubChem CID 2393745) has the molecular formula C28H33N2O2+ and a molecular weight of 429.58 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium
PubChem CID2393745
Molecular FormulaC28H33N2O2+
Molecular Weight429.58 g/mol
Exact Mass429.25
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium
SMILESO=C(C[NH+](Cc1ccccc1O)C1CCCCC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N2O2/c31-26-19-11-10-16-24(26)20-30(25-17-8-3-9-18-25)21-27(32)29-28(22-12-4-1-5-13-22)23-14-6-2-7-15-23/h1-2,4-7,10-16,19,25,28,31H,3,8-9,17-18,20-21H2,(H,29,32)/p+1
InChIKeyLCFOPTLAHZLLIQ-UHFFFAOYSA-O
XLogP4.02
TPSA53.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(benzhydrylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 18104757
cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8906889
[2-(benzhydrylamino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9048967
N-benzhydryl-2-(cyclopropylamino)acetamide
CID 60647106
1-benzhydryl-3-(cyclohexylmethyl)urea
CID 108902827
N-(1-cyclohexylethyl)-2-(2-hydroxyphenyl)acetamide
CID 79039260
3-cyclohexyl-N-hydroxy-2-phenylpropanamide
CID 167915890
2-[[[(2R)-2-[(2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol
CID 138615280
N-benzhydryl-2-(2,6-dimethylpiperidin-1-yl)acetamide
CID 117068368
2-cyclohexyl-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46565052
2-cyclopentyl-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 18166406
cyclopropyl-[(4-fluorophenyl)methyl]-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium
CID 8906826

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium (CID 2393745) is [2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium is O=C(C[NH+](Cc1ccccc1O)C1CCCCC1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium?
The InChIKey is LCFOPTLAHZLLIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32N2O2/c31-26-19-11-10-16-24(26)20-30(25-17-8-3-9-18-25)21-27(32)29-28(22-12-4-1-5-13-22)23-14-6-2-7-15-23/h1-2,4-7,10-16,19,25,28,31H,3,8-9,17-18,20-21H2,(H,29,32)/p+1.
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium?
[2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium has a molecular weight of 429.58 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl]-cyclohexyl-[(2-hydroxyphenyl)methyl]azanium is sourced from PubChem (CID 2393745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).