1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile

C23H30N4O2 — CID 70034569

IUPAC1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile
SMILESC[C@@H](N)C(=O)N1CCN(CCCOC2(C#N)C=CC(c3ccccc3)C=C2)CC1
InChIInChI=1S/C23H30N4O2/c1-19(25)22(28)27-15-13-26(14-16-27)12-5-17-29-23(18-24)10-8-21(9-11-23)20-6-3-2-4-7-20/h2-4,6-11,19,21H,5,12-17,25H2,1H3/t19-,21?,23?/m1/s1
InChIKeyFTFHHOGJWNTFLT-VWRAKTAISA-N
MW394.52 g/mol
LogP2.06
Rot. Bonds7

About 1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile

1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile (PubChem CID 70034569) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile
PubChem CID70034569
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile
SMILESC[C@@H](N)C(=O)N1CCN(CCCOC2(C#N)C=CC(c3ccccc3)C=C2)CC1
InChIInChI=1S/C23H30N4O2/c1-19(25)22(28)27-15-13-26(14-16-27)12-5-17-29-23(18-24)10-8-21(9-11-23)20-6-3-2-4-7-20/h2-4,6-11,19,21H,5,12-17,25H2,1H3/t19-,21?,23?/m1/s1
InChIKeyFTFHHOGJWNTFLT-VWRAKTAISA-N
XLogP2.06
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-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

[(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
CID 70032492
(2R)-2-amino-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 119838010
(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525
4-[3-[4-[(2R)-2-aminopropanoyl]-1,4-diazepan-1-yl]propoxy]-2-fluorobenzonitrile
CID 70035526
(2S)-2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]propan-1-one
CID 129393995
1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 70034284
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
(2R)-2-amino-1-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 120873129
2-amino-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
CID 59935068
2-amino-1-[4-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 18540089
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one
CID 102463540
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile (CID 70034569) is 1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile is C[C@@H](N)C(=O)N1CCN(CCCOC2(C#N)C=CC(c3ccccc3)C=C2)CC1.
What is the InChIKey of 1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is FTFHHOGJWNTFLT-VWRAKTAISA-N. The full InChI is InChI=1S/C23H30N4O2/c1-19(25)22(28)27-15-13-26(14-16-27)12-5-17-29-23(18-24)10-8-21(9-11-23)20-6-3-2-4-7-20/h2-4,6-11,19,21H,5,12-17,25H2,1H3/t19-,21?,23?/m1/s1.
What are the key properties of 1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile?
1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 394.52 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 70034569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).