(E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride

C24H31ClN2O5 — CID 155515673

IUPAC(E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(OCC3CCNCC3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C24H30N2O5.ClH/c1-28-21-13-18(14-22(29-2)24(21)30-3)7-8-23(27)26-19-5-4-6-20(15-19)31-16-17-9-11-25-12-10-17;/h4-8,13-15,17,25H,9-12,16H2,1-3H3,(H,26,27);1H/b8-7+;
InChIKeyXGUCNWPOKBWOJB-USRGLUTNSA-N
MW462.97 g/mol
LogP4.16
Rot. Bonds9

About (E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride

(E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride (PubChem CID 155515673) has the molecular formula C24H31ClN2O5 and a molecular weight of 462.97 g/mol. Its IUPAC name is (E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
PubChem CID155515673
Molecular FormulaC24H31ClN2O5
Molecular Weight462.97 g/mol
Exact Mass462.19
IUPAC Name(E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
SMILESCOc1cc(/C=C/C(=O)Nc2cccc(OCC3CCNCC3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C24H30N2O5.ClH/c1-28-21-13-18(14-22(29-2)24(21)30-3)7-8-23(27)26-19-5-4-6-20(15-19)31-16-17-9-11-25-12-10-17;/h4-8,13-15,17,25H,9-12,16H2,1-3H3,(H,26,27);1H/b8-7+;
InChIKeyXGUCNWPOKBWOJB-USRGLUTNSA-N
XLogP4.16
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-hydroxyphenyl)-N-[3-(piperidin-4-ylmethoxy)phenyl]prop-2-enamide
CID 155514323
N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
(E)-3-(3-methoxyphenyl)-N-[3-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359675
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
3-phenyl-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359677
methyl 3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzoate
CID 3338274
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359720
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(E)-N-(3-ethynylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51330036
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride (CID 155515673) is (E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride is COc1cc(/C=C/C(=O)Nc2cccc(OCC3CCNCC3)c2)cc(OC)c1OC.Cl.
What is the InChIKey of (E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?
The InChIKey is XGUCNWPOKBWOJB-USRGLUTNSA-N. The full InChI is InChI=1S/C24H30N2O5.ClH/c1-28-21-13-18(14-22(29-2)24(21)30-3)7-8-23(27)26-19-5-4-6-20(15-19)31-16-17-9-11-25-12-10-17;/h4-8,13-15,17,25H,9-12,16H2,1-3H3,(H,26,27);1H/b8-7+;.
What are the key properties of (E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride?
(E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride has a molecular weight of 462.97 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(piperidin-4-ylmethoxy)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 155515673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).