(E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide

C26H31N3O3 — CID 19293671

IUPAC(E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCn2nc(C)cc2C)cc1COc1ccccc1C
InChIInChI=1S/C26H31N3O3/c1-19-8-5-6-9-24(19)32-18-23-17-22(10-12-25(23)31-4)11-13-26(30)27-14-7-15-29-21(3)16-20(2)28-29/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3,(H,27,30)/b13-11+
InChIKeyVGHXACMTLNJYLY-ACCUITESSA-N
MW433.55 g/mol
LogP4.62
Rot. Bonds10

About (E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide

(E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19293671) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
PubChem CID19293671
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCn2nc(C)cc2C)cc1COc1ccccc1C
InChIInChI=1S/C26H31N3O3/c1-19-8-5-6-9-24(19)32-18-23-17-22(10-12-25(23)31-4)11-13-26(30)27-14-7-15-29-21(3)16-20(2)28-29/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3,(H,27,30)/b13-11+
InChIKeyVGHXACMTLNJYLY-ACCUITESSA-N
XLogP4.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19330271
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-[(1-methylpyrazol-3-yl)methyl]prop-2-enamide
CID 19329215
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-pentylprop-2-enamide
CID 19176956
(E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19401977
(E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19325737
(E)-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19325962
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19335473
N-(furan-2-ylmethyl)-4-[[(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enoyl]amino]-1-methylpyrazole-3-carboxamide
CID 19400445
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19400674
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957
(E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19293644
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565623

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide (CID 19293671) is (E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCn2nc(C)cc2C)cc1COc1ccccc1C.
What is the InChIKey of (E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?
The InChIKey is VGHXACMTLNJYLY-ACCUITESSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-19-8-5-6-9-24(19)32-18-23-17-22(10-12-25(23)31-4)11-13-26(30)27-14-7-15-29-21(3)16-20(2)28-29/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3,(H,27,30)/b13-11+.
What are the key properties of (E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?
(E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 433.55 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19293671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).