4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol

C27H35FN2O — CID 23723545

IUPAC4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol
SMILESCCN(Cc1ccc(C#CCCO)cc1)CC1CCCN(CCc2cccc(F)c2)C1
InChIInChI=1S/C27H35FN2O/c1-2-29(20-25-13-11-23(12-14-25)7-3-4-18-31)21-26-9-6-16-30(22-26)17-15-24-8-5-10-27(28)19-24/h5,8,10-14,19,26,31H,2,4,6,9,15-18,20-22H2,1H3
InChIKeyULVJKEJNMYXWNC-UHFFFAOYSA-N
MW422.59 g/mol
LogP4.34
Rot. Bonds9

About 4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol

4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol (PubChem CID 23723545) has the molecular formula C27H35FN2O and a molecular weight of 422.59 g/mol. Its IUPAC name is 4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol
PubChem CID23723545
Molecular FormulaC27H35FN2O
Molecular Weight422.59 g/mol
Exact Mass422.27
IUPAC Name4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol
SMILESCCN(Cc1ccc(C#CCCO)cc1)CC1CCCN(CCc2cccc(F)c2)C1
InChIInChI=1S/C27H35FN2O/c1-2-29(20-25-13-11-23(12-14-25)7-3-4-18-31)21-26-9-6-16-30(22-26)17-15-24-8-5-10-27(28)19-24/h5,8,10-14,19,26,31H,2,4,6,9,15-18,20-22H2,1H3
InChIKeyULVJKEJNMYXWNC-UHFFFAOYSA-N
XLogP4.34
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 45230318
4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol
CID 45230293
N-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]ethanamine
CID 45230784
N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 45221873
N-ethyl-N-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 42393054
N-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 30852832
2-[3-[[ethyl-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenoxy]ethanol
CID 45180737
N-ethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1-methylpiperidine-4-carboxamide
CID 42594720
N-[[(3R)-1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-(pyridin-3-ylmethyl)ethanamine
CID 25274770
N-ethyl-N-[[(3R)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-4-methyl-2-oxopentanamide
CID 42557076
2-[(3S)-3-[[benzyl(ethyl)amino]methyl]pyrrolidin-1-yl]ethanol
CID 96554129
N,5-diethyl-N-[[(3S)-1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 97275993

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol (CID 23723545) is 4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol is CCN(Cc1ccc(C#CCCO)cc1)CC1CCCN(CCc2cccc(F)c2)C1.
What is the InChIKey of 4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is ULVJKEJNMYXWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O/c1-2-29(20-25-13-11-23(12-14-25)7-3-4-18-31)21-26-9-6-16-30(22-26)17-15-24-8-5-10-27(28)19-24/h5,8,10-14,19,26,31H,2,4,6,9,15-18,20-22H2,1H3.
What are the key properties of 4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol?
4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 422.59 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[ethyl-[[1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 23723545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).