1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride

C27H32Cl3FN2O2 — CID 17159436

IUPAC1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
SMILESCOc1cccc(CNC2CCN(Cc3ccccc3)CC2)c1OCc1ccc(F)cc1Cl.Cl.Cl
InChIInChI=1S/C27H30ClFN2O2.2ClH/c1-32-26-9-5-8-21(27(26)33-19-22-10-11-23(29)16-25(22)28)17-30-24-12-14-31(15-13-24)18-20-6-3-2-4-7-20;;/h2-11,16,24,30H,12-15,17-19H2,1H3;2*1H
InChIKeyPCCJZTNKKFWYPI-UHFFFAOYSA-N
MW541.92 g/mol
LogP6.66
Rot. Bonds9

About 1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride

1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride (PubChem CID 17159436) has the molecular formula C27H32Cl3FN2O2 and a molecular weight of 541.92 g/mol. Its IUPAC name is 1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
PubChem CID17159436
Molecular FormulaC27H32Cl3FN2O2
Molecular Weight541.92 g/mol
Exact Mass540.15
IUPAC Name1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
SMILESCOc1cccc(CNC2CCN(Cc3ccccc3)CC2)c1OCc1ccc(F)cc1Cl.Cl.Cl
InChIInChI=1S/C27H30ClFN2O2.2ClH/c1-32-26-9-5-8-21(27(26)33-19-22-10-11-23(29)16-25(22)28)17-30-24-12-14-31(15-13-24)18-20-6-3-2-4-7-20;;/h2-11,16,24,30H,12-15,17-19H2,1H3;2*1H
InChIKeyPCCJZTNKKFWYPI-UHFFFAOYSA-N
XLogP6.66
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.92
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride with MolForge

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Related Compounds

1-benzyl-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159053
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclooctanamine
CID 17056803
1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159369
1-benzyl-N-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 17159370
1-benzyl-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride
CID 17159045
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine
CID 4722443
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331509
1-benzyl-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 17159161
4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056771
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294905
(1S)-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 29187859
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294375

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of 1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride (CID 17159436) is 1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for 1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for 1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride is COc1cccc(CNC2CCN(Cc3ccccc3)CC2)c1OCc1ccc(F)cc1Cl.Cl.Cl.
What is the InChIKey of 1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride?
The InChIKey is PCCJZTNKKFWYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O2.2ClH/c1-32-26-9-5-8-21(27(26)33-19-22-10-11-23(29)16-25(22)28)17-30-24-12-14-31(15-13-24)18-20-6-3-2-4-7-20;;/h2-11,16,24,30H,12-15,17-19H2,1H3;2*1H.
What are the key properties of 1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride?
1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride has a molecular weight of 541.92 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 17159436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).