N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide

C21H32N4O4 — CID 55471088

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
SMILESC=CCNC(=O)CN1CCN(C(C)C(=O)NCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H32N4O4/c1-5-8-22-20(26)15-24-9-11-25(12-10-24)16(2)21(27)23-14-17-6-7-18(28-3)19(13-17)29-4/h5-7,13,16H,1,8-12,14-15H2,2-4H3,(H,22,26)(H,23,27)
InChIKeyFZKOISCCQODSLB-UHFFFAOYSA-N
MW404.51 g/mol
LogP0.63
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide (PubChem CID 55471088) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
PubChem CID55471088
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
SMILESC=CCNC(=O)CN1CCN(C(C)C(=O)NCc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H32N4O4/c1-5-8-22-20(26)15-24-9-11-25(12-10-24)16(2)21(27)23-14-17-6-7-18(28-3)19(13-17)29-4/h5-7,13,16H,1,8-12,14-15H2,2-4H3,(H,22,26)(H,23,27)
InChIKeyFZKOISCCQODSLB-UHFFFAOYSA-N
XLogP0.63
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
CID 55470324
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 9459711
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4788921
2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 134019664
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-ethoxyphenyl)piperazin-1-yl]propanamide
CID 9430394
N-(2-methylpropylcarbamoyl)-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide
CID 42934015
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 42895887
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8997277
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 30622733
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8721119
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 124844088
N-[(3,4-dimethoxyphenyl)methyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17407308

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide (CID 55471088) is N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide is C=CCNC(=O)CN1CCN(C(C)C(=O)NCc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide?
The InChIKey is FZKOISCCQODSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-5-8-22-20(26)15-24-9-11-25(12-10-24)16(2)21(27)23-14-17-6-7-18(28-3)19(13-17)29-4/h5-7,13,16H,1,8-12,14-15H2,2-4H3,(H,22,26)(H,23,27).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide has a molecular weight of 404.51 g/mol, XLogP of 0.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 55471088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).