(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide

C30H35IN2O — CID 173292040

IUPAC(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide
SMILESCc1ccc(C)c(-c2cccc(/C=C/C(=O)Nc3ccc(C(C)N4CCCCC4)cc3)c2)c1.I
InChIInChI=1S/C30H34N2O.HI/c1-22-10-11-23(2)29(20-22)27-9-7-8-25(21-27)12-17-30(33)31-28-15-13-26(14-16-28)24(3)32-18-5-4-6-19-32;/h7-17,20-21,24H,4-6,18-19H2,1-3H3,(H,31,33);1H/b17-12+;
InChIKeyYMHURQAUHMTCOR-KCUXUEJTSA-N
MW566.53 g/mol
LogP7.79
Rot. Bonds6

About (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide

(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide (PubChem CID 173292040) has the molecular formula C30H35IN2O and a molecular weight of 566.53 g/mol. Its IUPAC name is (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide.

Molecular Properties

Compound Name(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide
PubChem CID173292040
Molecular FormulaC30H35IN2O
Molecular Weight566.53 g/mol
Exact Mass566.18
IUPAC Name(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide
SMILESCc1ccc(C)c(-c2cccc(/C=C/C(=O)Nc3ccc(C(C)N4CCCCC4)cc3)c2)c1.I
InChIInChI=1S/C30H34N2O.HI/c1-22-10-11-23(2)29(20-22)27-9-7-8-25(21-27)12-17-30(33)31-28-15-13-26(14-16-28)24(3)32-18-5-4-6-19-32;/h7-17,20-21,24H,4-6,18-19H2,1-3H3,(H,31,33);1H/b17-12+;
InChIKeyYMHURQAUHMTCOR-KCUXUEJTSA-N
XLogP7.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 18472227
(E)-3-[3-(3-nitrophenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide
CID 173291386
3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]prop-2-enamide iodide
CID 173163114
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
2-methyl-N-[4-[3-(3-methylphenyl)prop-2-enoylamino]phenyl]propanamide
CID 78773493
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
(E)-3-(4-methylsulfanylphenyl)-N-[4-(1-morpholin-4-ylethyl)phenyl]prop-2-enamide
CID 86935370
3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide
CID 70312117
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 26863375
(E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
CID 46457220
3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 806937
(E)-3-(3-piperidin-1-ylsulfonylphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 66872579

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide?
The IUPAC name of (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide (CID 173292040) is (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide.
What is the SMILES notation for (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide?
The canonical SMILES for (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide is Cc1ccc(C)c(-c2cccc(/C=C/C(=O)Nc3ccc(C(C)N4CCCCC4)cc3)c2)c1.I.
What is the InChIKey of (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide?
The InChIKey is YMHURQAUHMTCOR-KCUXUEJTSA-N. The full InChI is InChI=1S/C30H34N2O.HI/c1-22-10-11-23(2)29(20-22)27-9-7-8-25(21-27)12-17-30(33)31-28-15-13-26(14-16-28)24(3)32-18-5-4-6-19-32;/h7-17,20-21,24H,4-6,18-19H2,1-3H3,(H,31,33);1H/b17-12+;.
What are the key properties of (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide?
(E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide has a molecular weight of 566.53 g/mol, XLogP of 7.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,5-dimethylphenyl)phenyl]-N-[4-(1-piperidin-1-ylethyl)phenyl]prop-2-enamide;hydroiodide is sourced from PubChem (CID 173292040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).