1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid

C27H30ClNO3 — CID 144804078

IUPAC1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid
SMILESCc1c(COc2ccc(CN3CCCCC3)cc2Cl)cccc1-c1ccccc1.O=CO
InChIInChI=1S/C26H28ClNO.CH2O2/c1-20-23(11-8-12-24(20)22-9-4-2-5-10-22)19-29-26-14-13-21(17-25(26)27)18-28-15-6-3-7-16-28;2-1-3/h2,4-5,8-14,17H,3,6-7,15-16,18-19H2,1H3;1H,(H,2,3)
InChIKeyZRJFNUPWVSIRFG-UHFFFAOYSA-N
MW451.99 g/mol
LogP6.58
Rot. Bonds6

About 1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid

1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid (PubChem CID 144804078) has the molecular formula C27H30ClNO3 and a molecular weight of 451.99 g/mol. Its IUPAC name is 1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid.

Molecular Properties

Compound Name1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid
PubChem CID144804078
Molecular FormulaC27H30ClNO3
Molecular Weight451.99 g/mol
Exact Mass451.19
IUPAC Name1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid
SMILESCc1c(COc2ccc(CN3CCCCC3)cc2Cl)cccc1-c1ccccc1.O=CO
InChIInChI=1S/C26H28ClNO.CH2O2/c1-20-23(11-8-12-24(20)22-9-4-2-5-10-22)19-29-26-14-13-21(17-25(26)27)18-28-15-6-3-7-16-28;2-1-3/h2,4-5,8-14,17H,3,6-7,15-16,18-19H2,1H3;1H,(H,2,3)
InChIKeyZRJFNUPWVSIRFG-UHFFFAOYSA-N
XLogP6.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
CID 134318280
1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
CID 134313085
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile;formaldehyde;formic acid
CID 142298860
1-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(4,4,4-trifluorobutoxy)phenyl]methyl]piperidine;formic acid
CID 166471396
3-[[5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]-3-pyridinyl]sulfanyl]propanoic acid;formic acid
CID 166471377
3-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzamide
CID 139498352
(2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 175876769
4-[(E)-4-[3-[3-[[2-chloro-5-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]but-3-enyl]-1,4-thiazinane 1-oxide
CID 146438079
1-[[4-[[2-chloro-3-[2-chloro-3-[[2-(difluoromethyl)-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]-3-(difluoromethyl)phenyl]methyl]piperidine
CID 134313482
5-[[4-chloro-2-formyl-5-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxylic acid
CID 175495724
1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine
CID 170025890
1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile
CID 142298751

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid?
The IUPAC name of 1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid (CID 144804078) is 1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid.
What is the SMILES notation for 1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid?
The canonical SMILES for 1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid is Cc1c(COc2ccc(CN3CCCCC3)cc2Cl)cccc1-c1ccccc1.O=CO.
What is the InChIKey of 1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid?
The InChIKey is ZRJFNUPWVSIRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO.CH2O2/c1-20-23(11-8-12-24(20)22-9-4-2-5-10-22)19-29-26-14-13-21(17-25(26)27)18-28-15-6-3-7-16-28;2-1-3/h2,4-5,8-14,17H,3,6-7,15-16,18-19H2,1H3;1H,(H,2,3).
What are the key properties of 1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid?
1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid has a molecular weight of 451.99 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine;formic acid is sourced from PubChem (CID 144804078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).