4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol

C25H32IN3O — CID 56844250

IUPAC4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol
SMILESCCN(CC)C1CCN(Cc2cc(C#CCNc3ccccc3)cc(I)c2O)CC1
InChIInChI=1S/C25H32IN3O/c1-3-29(4-2)23-12-15-28(16-13-23)19-21-17-20(18-24(26)25(21)30)9-8-14-27-22-10-6-5-7-11-22/h5-7,10-11,17-18,23,27,30H,3-4,12-16,19H2,1-2H3
InChIKeyIZUZDXSTWPMHFT-UHFFFAOYSA-N
MW517.46 g/mol
LogP4.77
Rot. Bonds7

About 4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol

4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol (PubChem CID 56844250) has the molecular formula C25H32IN3O and a molecular weight of 517.46 g/mol. Its IUPAC name is 4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol.

Molecular Properties

Compound Name4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol
PubChem CID56844250
Molecular FormulaC25H32IN3O
Molecular Weight517.46 g/mol
Exact Mass517.16
IUPAC Name4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol
SMILESCCN(CC)C1CCN(Cc2cc(C#CCNc3ccccc3)cc(I)c2O)CC1
InChIInChI=1S/C25H32IN3O/c1-3-29(4-2)23-12-15-28(16-13-23)19-21-17-20(18-24(26)25(21)30)9-8-14-27-22-10-6-5-7-11-22/h5-7,10-11,17-18,23,27,30H,3-4,12-16,19H2,1-2H3
InChIKeyIZUZDXSTWPMHFT-UHFFFAOYSA-N
XLogP4.77
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-Isopropyl-2-(4-phenyl-piperazin-1-ylmethyl)-phenol
CID 818460
4-Tert-butyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 3245253
2-[(4-Phenylpiperazin-1-yl)methyl]-4-(2,2,3,3-tetramethylbutyl)phenol
CID 3349855
2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
CID 122179919
2-(Piperidin-1-ylmethyl)-5-[3-[4-(propan-2-ylamino)phenyl]propyl]phenol
CID 122185204
2-[(4-Phenylpiperazin-1-yl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 577883
Alpha-(4-iodoanilino)-ortho-cresol
CID 855074
4-fluoro-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
CID 122179925
4-Methyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 818475
2,6-Di-tert-butyl-4-((4-(dimethylamino)phenyl)(piperidin-1-yl)methyl)phenol
CID 4066737
3-[(3-Ethynylanilino)methyl]-4-hydroxybenzonitrile
CID 142621730
2-[3-[(3-Ethynylanilino)methyl]-4-hydroxyphenyl]acetonitrile
CID 142621749

Frequently Asked Questions

What is the IUPAC name of 4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol?
The IUPAC name of 4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol (CID 56844250) is 4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol.
What is the SMILES notation for 4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol?
The canonical SMILES for 4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol is CCN(CC)C1CCN(Cc2cc(C#CCNc3ccccc3)cc(I)c2O)CC1.
What is the InChIKey of 4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol?
The InChIKey is IZUZDXSTWPMHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32IN3O/c1-3-29(4-2)23-12-15-28(16-13-23)19-21-17-20(18-24(26)25(21)30)9-8-14-27-22-10-6-5-7-11-22/h5-7,10-11,17-18,23,27,30H,3-4,12-16,19H2,1-2H3.
What are the key properties of 4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol?
4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol has a molecular weight of 517.46 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-anilinoprop-1-ynyl)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodophenol is sourced from PubChem (CID 56844250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).