[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride

C30H37ClN2O2 — CID 53231551

IUPAC[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
SMILESCN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1.Cl
InChIInChI=1S/C30H36N2O2.ClH/c1-31(23-25-9-4-2-5-10-25)24-26-11-13-27(14-12-26)30(33)28-15-17-29(18-16-28)34-22-8-21-32-19-6-3-7-20-32;/h2,4-5,9-18H,3,6-8,19-24H2,1H3;1H
InChIKeyGHPCTLQLBNELRQ-UHFFFAOYSA-N
MW493.09 g/mol
LogP6.23
Rot. Bonds11

About [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride

[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride (PubChem CID 53231551) has the molecular formula C30H37ClN2O2 and a molecular weight of 493.09 g/mol. Its IUPAC name is [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
PubChem CID53231551
Molecular FormulaC30H37ClN2O2
Molecular Weight493.09 g/mol
Exact Mass492.25
IUPAC Name[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
SMILESCN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1.Cl
InChIInChI=1S/C30H36N2O2.ClH/c1-31(23-25-9-4-2-5-10-25)24-26-11-13-27(14-12-26)30(33)28-15-17-29(18-16-28)34-22-8-21-32-19-6-3-7-20-32;/h2,4-5,9-18H,3,6-8,19-24H2,1H3;1H
InChIKeyGHPCTLQLBNELRQ-UHFFFAOYSA-N
XLogP6.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.09
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
CID 53231345
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone
CID 53231147
bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991
5-phenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]pentan-1-one
CID 54372939
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
2-(azepan-1-yl)-N-benzyl-N-methylethanamine
CID 54806241
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666

Frequently Asked Questions

What is the IUPAC name of [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride?
The IUPAC name of [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride (CID 53231551) is [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride is CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1.Cl.
What is the InChIKey of [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride?
The InChIKey is GHPCTLQLBNELRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O2.ClH/c1-31(23-25-9-4-2-5-10-25)24-26-11-13-27(14-12-26)30(33)28-15-17-29(18-16-28)34-22-8-21-32-19-6-3-7-20-32;/h2,4-5,9-18H,3,6-8,19-24H2,1H3;1H.
What are the key properties of [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride?
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride has a molecular weight of 493.09 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 53231551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).