piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone

C23H26N2O2 — CID 119164180

IUPACpiperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone
SMILESC#CCOc1ccccc1CNCc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H26N2O2/c1-2-16-27-22-9-5-4-8-21(22)18-24-17-19-10-12-20(13-11-19)23(26)25-14-6-3-7-15-25/h1,4-5,8-13,24H,3,6-7,14-18H2
InChIKeyXPTOBXPOJVDXRE-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.61
Rot. Bonds7

About piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone

piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone (PubChem CID 119164180) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone
PubChem CID119164180
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Namepiperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone
SMILESC#CCOc1ccccc1CNCc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H26N2O2/c1-2-16-27-22-9-5-4-8-21(22)18-24-17-19-10-12-20(13-11-19)23(26)25-14-6-3-7-15-25/h1,4-5,8-13,24H,3,6-7,14-18H2
InChIKeyXPTOBXPOJVDXRE-UHFFFAOYSA-N
XLogP3.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol
CID 115603324
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
3-piperidin-1-yl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 28657649
4-(azepane-1-carbonyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 109047377
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 32556155
1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110910791
2-(2-fluorophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159675
1-(3-methylphenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28664190
1-(3-chloro-4-fluorophenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 62539411
4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031346
N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide
CID 119122185
2-[(4-fluorophenyl)methoxy]-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 24551331

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone?
The IUPAC name of piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone (CID 119164180) is piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone.
What is the SMILES notation for piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone?
The canonical SMILES for piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone is C#CCOc1ccccc1CNCc1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone?
The InChIKey is XPTOBXPOJVDXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-2-16-27-22-9-5-4-8-21(22)18-24-17-19-10-12-20(13-11-19)23(26)25-14-6-3-7-15-25/h1,4-5,8-13,24H,3,6-7,14-18H2.
What are the key properties of piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone?
piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone has a molecular weight of 362.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone is sourced from PubChem (CID 119164180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).