1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile

C23H30N4O2 — CID 70034284

IUPAC1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESCNCC(=O)N1CCN(CCCOC2(C#N)C=CC(c3ccccc3)=CC2)CC1
InChIInChI=1S/C23H30N4O2/c1-25-18-22(28)27-15-13-26(14-16-27)12-5-17-29-23(19-24)10-8-21(9-11-23)20-6-3-2-4-7-20/h2-4,6-10,25H,5,11-18H2,1H3
InChIKeyXSEYVKVSUIEWFA-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.06
Rot. Bonds8

About 1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile

1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 70034284) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID70034284
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
SMILESCNCC(=O)N1CCN(CCCOC2(C#N)C=CC(c3ccccc3)=CC2)CC1
InChIInChI=1S/C23H30N4O2/c1-25-18-22(28)27-15-13-26(14-16-27)12-5-17-29-23(19-24)10-8-21(9-11-23)20-6-3-2-4-7-20/h2-4,6-10,25H,5,11-18H2,1H3
InChIKeyXSEYVKVSUIEWFA-UHFFFAOYSA-N
XLogP2.06
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 70159693
1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175508488
1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175573145
4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile
CID 70563537
1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile
CID 70034569
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
1-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704458
2-(methylamino)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 120703470
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 120704605
1-[4-(2-fluoroethyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 121201948
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
ethane;7-[4-[2-(methylamino)acetyl]piperazin-1-yl]heptan-3-one
CID 169190267

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile (CID 70034284) is 1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile is CNCC(=O)N1CCN(CCCOC2(C#N)C=CC(c3ccccc3)=CC2)CC1.
What is the InChIKey of 1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is XSEYVKVSUIEWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-25-18-22(28)27-15-13-26(14-16-27)12-5-17-29-23(19-24)10-8-21(9-11-23)20-6-3-2-4-7-20/h2-4,6-10,25H,5,11-18H2,1H3.
What are the key properties of 1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile?
1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 394.52 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 70034284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).