5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine

C23H30N4O — CID 139418021

IUPAC5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine
SMILESCNc1ccc(C#Cc2ccc(OCCN3CCC(N(C)C)CC3)cc2)cn1
InChIInChI=1S/C23H30N4O/c1-24-23-11-8-20(18-25-23)5-4-19-6-9-22(10-7-19)28-17-16-27-14-12-21(13-15-27)26(2)3/h6-11,18,21H,12-17H2,1-3H3,(H,24,25)
InChIKeyVDOFEUDKQQYGQG-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.93
Rot. Bonds6

About 5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine

5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine (PubChem CID 139418021) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine
PubChem CID139418021
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine
SMILESCNc1ccc(C#Cc2ccc(OCCN3CCC(N(C)C)CC3)cc2)cn1
InChIInChI=1S/C23H30N4O/c1-24-23-11-8-20(18-25-23)5-4-19-6-9-22(10-7-19)28-17-16-27-14-12-21(13-15-27)26(2)3/h6-11,18,21H,12-17H2,1-3H3,(H,24,25)
InChIKeyVDOFEUDKQQYGQG-UHFFFAOYSA-N
XLogP2.93
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]acetonitrile
CID 43586007
1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]phenyl]urea
CID 139417942
N-[5-[2-[4-(3-morpholin-4-ylpropoxy)phenyl]ethynyl]-2-pyridinyl]formamide
CID 139417982
1-[2-(4-aminophenoxy)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166050
5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
CID 69060172
1-[2-[4-(aminomethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166233
6-[[(3R)-1-[2-(4-cyanophenoxy)ethyl]pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95145761
N-methyl-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]pyridin-2-amine
CID 62184630
methyl 3-[2-[6-[[2-[4-(dimethylamino)piperidin-1-yl]acetyl]amino]-3-pyridinyl]ethynyl]-4-methylbenzoate
CID 134493078
[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid
CID 63164732
4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile
CID 60543115
1-[2-(4-propoxyphenoxy)ethyl]piperidin-4-amine
CID 43556436

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine?
The IUPAC name of 5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine (CID 139418021) is 5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine?
The canonical SMILES for 5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine is CNc1ccc(C#Cc2ccc(OCCN3CCC(N(C)C)CC3)cc2)cn1.
What is the InChIKey of 5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine?
The InChIKey is VDOFEUDKQQYGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-24-23-11-8-20(18-25-23)5-4-19-6-9-22(10-7-19)28-17-16-27-14-12-21(13-15-27)26(2)3/h6-11,18,21H,12-17H2,1-3H3,(H,24,25).
What are the key properties of 5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine?
5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine has a molecular weight of 378.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]ethynyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 139418021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).