(E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C25H29N3O3 — CID 32912882

IUPAC(E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCOc1cc(CN(C)C(=O)/C=C/c2c(C)nn(C)c2C)ccc1OCc1ccccc1
InChIInChI=1S/C25H29N3O3/c1-18-22(19(2)28(4)26-18)12-14-25(29)27(3)16-21-11-13-23(24(15-21)30-5)31-17-20-9-7-6-8-10-20/h6-15H,16-17H2,1-5H3/b14-12+
InChIKeyHPQMGEDMHOIDQY-WYMLVPIESA-N
MW419.53 g/mol
LogP4.30
Rot. Bonds8

About (E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 32912882) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID32912882
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCOc1cc(CN(C)C(=O)/C=C/c2c(C)nn(C)c2C)ccc1OCc1ccccc1
InChIInChI=1S/C25H29N3O3/c1-18-22(19(2)28(4)26-18)12-14-25(29)27(3)16-21-11-13-23(24(15-21)30-5)31-17-20-9-7-6-8-10-20/h6-15H,16-17H2,1-5H3/b14-12+
InChIKeyHPQMGEDMHOIDQY-WYMLVPIESA-N
XLogP4.30
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
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-[(4-methoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 39972137
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylacetamide
CID 17430469
N-benzyl-3-(2,6-dimethoxyphenyl)-N-methylprop-2-enamide
CID 5037434
N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylcyclopentanecarboxamide
CID 9118265
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792679
(E)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 9168429
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-phenylmethoxybenzamide
CID 8933781
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 9468010
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 8694017
[2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290865
(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 26534654

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 32912882) is (E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is COc1cc(CN(C)C(=O)/C=C/c2c(C)nn(C)c2C)ccc1OCc1ccccc1.
What is the InChIKey of (E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is HPQMGEDMHOIDQY-WYMLVPIESA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18-22(19(2)28(4)26-18)12-14-25(29)27(3)16-21-11-13-23(24(15-21)30-5)31-17-20-9-7-6-8-10-20/h6-15H,16-17H2,1-5H3/b14-12+.
What are the key properties of (E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 419.53 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 32912882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).