(E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide

C25H29N3O3 — CID 19462853

IUPAC(E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
SMILESCCn1cc(C(C)NC(=O)/C=C/c2ccc(OC)c(COc3ccccc3)c2)c(C)n1
InChIInChI=1S/C25H29N3O3/c1-5-28-16-23(19(3)27-28)18(2)26-25(29)14-12-20-11-13-24(30-4)21(15-20)17-31-22-9-7-6-8-10-22/h6-16,18H,5,17H2,1-4H3,(H,26,29)/b14-12+
InChIKeyILRMWJBIUXZRTO-WYMLVPIESA-N
MW419.53 g/mol
LogP4.69
Rot. Bonds9

About (E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide

(E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide (PubChem CID 19462853) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
PubChem CID19462853
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
SMILESCCn1cc(C(C)NC(=O)/C=C/c2ccc(OC)c(COc3ccccc3)c2)c(C)n1
InChIInChI=1S/C25H29N3O3/c1-5-28-16-23(19(3)27-28)18(2)26-25(29)14-12-20-11-13-24(30-4)21(15-20)17-31-22-9-7-6-8-10-22/h6-16,18H,5,17H2,1-4H3,(H,26,29)/b14-12+
InChIKeyILRMWJBIUXZRTO-WYMLVPIESA-N
XLogP4.69
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19462835
(E)-1-(1-ethyl-3-methylpyrazol-4-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19554681
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554668
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554807
(E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19466719
(E)-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19340508
(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19400883
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554662
(E)-N-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19346055
(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19409568
(E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19401969
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide (CID 19462853) is (E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide is CCn1cc(C(C)NC(=O)/C=C/c2ccc(OC)c(COc3ccccc3)c2)c(C)n1.
What is the InChIKey of (E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?
The InChIKey is ILRMWJBIUXZRTO-WYMLVPIESA-N. The full InChI is InChI=1S/C25H29N3O3/c1-5-28-16-23(19(3)27-28)18(2)26-25(29)14-12-20-11-13-24(30-4)21(15-20)17-31-22-9-7-6-8-10-22/h6-16,18H,5,17H2,1-4H3,(H,26,29)/b14-12+.
What are the key properties of (E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?
(E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide has a molecular weight of 419.53 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 19462853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).