3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide

C23H27N3O4 — CID 55681129

IUPAC3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O4/c1-4-5-17-12-18(13-20(29-2)22(17)30-3)23(28)25-14-16-6-8-19(9-7-16)26-11-10-24-21(27)15-26/h4,6-9,12-13H,1,5,10-11,14-15H2,2-3H3,(H,24,27)(H,25,28)
InChIKeyCYRFDAPNJYMVPW-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.30
Rot. Bonds8

About 3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide

3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide (PubChem CID 55681129) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide
PubChem CID55681129
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O4/c1-4-5-17-12-18(13-20(29-2)22(17)30-3)23(28)25-14-16-6-8-19(9-7-16)26-11-10-24-21(27)15-26/h4,6-9,12-13H,1,5,10-11,14-15H2,2-3H3,(H,24,27)(H,25,28)
InChIKeyCYRFDAPNJYMVPW-UHFFFAOYSA-N
XLogP2.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46462146
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 55847064
3,4-dimethoxy-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-5-prop-2-enylbenzamide
CID 55748619
3,4-dimethoxy-5-prop-2-enyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
CID 18271704
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
CID 55681411
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38289897
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556454
N-[(4-fluorophenyl)methyl]-4-methoxy-3-prop-2-enylbenzamide
CID 92647071
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 46443063
3,4-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-5-prop-2-enylbenzamide
CID 31850269
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111217822
1-(3-methoxyphenyl)-5-methyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]triazole-4-carboxamide
CID 55681282

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide?
The IUPAC name of 3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide (CID 55681129) is 3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide?
The canonical SMILES for 3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide is C=CCc1cc(C(=O)NCc2ccc(N3CCNC(=O)C3)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide?
The InChIKey is CYRFDAPNJYMVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-5-17-12-18(13-20(29-2)22(17)30-3)23(28)25-14-16-6-8-19(9-7-16)26-11-10-24-21(27)15-26/h4,6-9,12-13H,1,5,10-11,14-15H2,2-3H3,(H,24,27)(H,25,28).
What are the key properties of 3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide?
3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide has a molecular weight of 409.49 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-prop-2-enylbenzamide is sourced from PubChem (CID 55681129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).