formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol

C26H31NO4 — CID 159697222

IUPACformic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol
SMILESC[C@@H](N[C@H]1CC[C@@H](c2ccc(OCCO)cc2)C1)c1cccc2ccccc12.O=CO
InChIInChI=1S/C25H29NO2.CH2O2/c1-18(24-8-4-6-20-5-2-3-7-25(20)24)26-22-12-9-21(17-22)19-10-13-23(14-11-19)28-16-15-27;2-1-3/h2-8,10-11,13-14,18,21-22,26-27H,9,12,15-17H2,1H3;1H,(H,2,3)/t18-,21-,22+;/m1./s1
InChIKeyMXDXRCJDWBYSDR-SODQIYGASA-N
MW421.54 g/mol
LogP4.90
Rot. Bonds7

About formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol

formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol (PubChem CID 159697222) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol.

Molecular Properties

Compound Nameformic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol
PubChem CID159697222
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Nameformic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol
SMILESC[C@@H](N[C@H]1CC[C@@H](c2ccc(OCCO)cc2)C1)c1cccc2ccccc12.O=CO
InChIInChI=1S/C25H29NO2.CH2O2/c1-18(24-8-4-6-20-5-2-3-7-25(20)24)26-22-12-9-21(17-22)19-10-13-23(14-11-19)28-16-15-27;2-1-3/h2-8,10-11,13-14,18,21-22,26-27H,9,12,15-17H2,1H3;1H,(H,2,3)/t18-,21-,22+;/m1./s1
InChIKeyMXDXRCJDWBYSDR-SODQIYGASA-N
XLogP4.90
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid
CID 141396243
2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride
CID 142764374
N-[(1R)-1-naphthalen-1-ylethyl]-3-[4-(2-pyrazol-1-ylethoxy)phenyl]cyclopentan-1-amine
CID 68781025
4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]benzoic acid
CID 59617339
4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoic acid
CID 68781148
2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid
CID 59617228
[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methanol
CID 42624182
N-methyl-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 141396256
3-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenyl]propanoic acid
CID 68783057
2-(2-fluorophenyl)-2-[4-[(1R,3S)-3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenoxy]acetic acid;hydrochloride
CID 68760842
N-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cycloheptyl]phenyl]acetamide
CID 59617302
2-[2-[[5-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]pyrimidin-2-yl]amino]ethylamino]ethanol
CID 77360456

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol?
The IUPAC name of formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol (CID 159697222) is formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol.
What is the SMILES notation for formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol?
The canonical SMILES for formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol is C[C@@H](N[C@H]1CC[C@@H](c2ccc(OCCO)cc2)C1)c1cccc2ccccc12.O=CO.
What is the InChIKey of formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol?
The InChIKey is MXDXRCJDWBYSDR-SODQIYGASA-N. The full InChI is InChI=1S/C25H29NO2.CH2O2/c1-18(24-8-4-6-20-5-2-3-7-25(20)24)26-22-12-9-21(17-22)19-10-13-23(14-11-19)28-16-15-27;2-1-3/h2-8,10-11,13-14,18,21-22,26-27H,9,12,15-17H2,1H3;1H,(H,2,3)/t18-,21-,22+;/m1./s1.
What are the key properties of formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol?
formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol has a molecular weight of 421.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]ethanol is sourced from PubChem (CID 159697222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).