[[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate

C21H26N2O3 — CID 147000261

IUPAC[[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate
SMILESC[C@H](N[C@H]1CC[C@H](NOC(=O)c2ccccc2)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-15(16-8-4-2-5-9-16)22-19-13-12-18(14-20(19)24)23-26-21(25)17-10-6-3-7-11-17/h2-11,15,18-20,22-24H,12-14H2,1H3/t15-,18-,19-,20-/m0/s1
InChIKeyARWYAWKWPGRQHX-KNTRFNDTSA-N
MW354.45 g/mol
LogP2.98
Rot. Bonds6

About [[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate

[[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate (PubChem CID 147000261) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate.

Molecular Properties

Compound Name[[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate
PubChem CID147000261
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate
SMILESC[C@H](N[C@H]1CC[C@H](NOC(=O)c2ccccc2)C[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-15(16-8-4-2-5-9-16)22-19-13-12-18(14-20(19)24)23-26-21(25)17-10-6-3-7-11-17/h2-11,15,18-20,22-24H,12-14H2,1H3/t15-,18-,19-,20-/m0/s1
InChIKeyARWYAWKWPGRQHX-KNTRFNDTSA-N
XLogP2.98
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate with MolForge

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Related Compounds

tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate
CID 126613815
cis-(1S,2R)-2-[[(1R)-1-phenylethyl]amino]cyclobutan-1-ol
CID 10609367
[(1R,3R,4R)-3-hydroxy-4-(1-phenylethylamino)cyclohexyl] carbamate
CID 175031310
trans-(1R,2R)-2-[[(1S)-1-phenylethyl]amino]cyclopentan-1-ol
CID 10035860
trans-(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentan-1-ol
CID 10171980
3-(1-phenylethylamino)cyclohexan-1-ol
CID 43751335
N,N-dimethyl-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxamide
CID 83206240
N,N-dimethyl-4-(1-phenylethylamino)piperidine-1-carboxamide
CID 83205698
1-N,2-N-bis(1-phenylethyl)cyclopentane-1,2-diamine
CID 23154294
trans-(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 11020794
trans-(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 10933381
4-[[(1S)-1-phenylethyl]amino]oxolane-3-carboxylic acid
CID 175965674

Frequently Asked Questions

What is the IUPAC name of [[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate?
The IUPAC name of [[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate (CID 147000261) is [[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate.
What is the SMILES notation for [[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate?
The canonical SMILES for [[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate is C[C@H](N[C@H]1CC[C@H](NOC(=O)c2ccccc2)C[C@@H]1O)c1ccccc1.
What is the InChIKey of [[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate?
The InChIKey is ARWYAWKWPGRQHX-KNTRFNDTSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15(16-8-4-2-5-9-16)22-19-13-12-18(14-20(19)24)23-26-21(25)17-10-6-3-7-11-17/h2-11,15,18-20,22-24H,12-14H2,1H3/t15-,18-,19-,20-/m0/s1.
What are the key properties of [[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate?
[[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate has a molecular weight of 354.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate is sourced from PubChem (CID 147000261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).