[(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid

C24H30N4O4 — CID 70032492

IUPAC[(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESC[C@H](C(=O)N1CCN(CCOC2(C#N)C=CC(c3ccccc3)C=C2)CC1)N(C)C(=O)O
InChIInChI=1S/C24H30N4O4/c1-19(26(2)23(30)31)22(29)28-14-12-27(13-15-28)16-17-32-24(18-25)10-8-21(9-11-24)20-6-4-3-5-7-20/h3-11,19,21H,12-17H2,1-2H3,(H,30,31)/t19-,21?,24?/m1/s1
InChIKeyDNUYGJJQZWFQLS-JVIIGWRGSA-N
MW438.53 g/mol
LogP2.32
Rot. Bonds7

About [(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid

[(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 70032492) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is [(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID70032492
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name[(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESC[C@H](C(=O)N1CCN(CCOC2(C#N)C=CC(c3ccccc3)C=C2)CC1)N(C)C(=O)O
InChIInChI=1S/C24H30N4O4/c1-19(26(2)23(30)31)22(29)28-14-12-27(13-15-28)16-17-32-24(18-25)10-8-21(9-11-24)20-6-4-3-5-7-20/h3-11,19,21H,12-17H2,1-2H3,(H,30,31)/t19-,21?,24?/m1/s1
InChIKeyDNUYGJJQZWFQLS-JVIIGWRGSA-N
XLogP2.32
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,5-diene-1-carbonitrile
CID 70034569
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
[(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 70240919
1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 70034284
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119843308
2-methyl-1-[4-[(E)-4-phenylbut-3-enyl]piperazin-1-yl]propan-1-one
CID 110711063
1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119878618
(2R)-2-amino-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 119838010
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
1-[2-[1-[2-(1-hydroxyethoxy)ethoxy]-4-phenylcyclohexa-2,5-dien-1-yl]oxyethoxy]ethanol
CID 18793721
3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile
CID 115347864
2-amino-1-[4-[2-[benzyl(methyl)amino]ethyl]piperazin-1-yl]-2-phenylethanone
CID 119878564

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(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) is [(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is C[C@H](C(=O)N1CCN(CCOC2(C#N)C=CC(c3ccccc3)C=C2)CC1)N(C)C(=O)O.
What is the InChIKey of [(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is DNUYGJJQZWFQLS-JVIIGWRGSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-19(26(2)23(30)31)22(29)28-14-12-27(13-15-28)16-17-32-24(18-25)10-8-21(9-11-24)20-6-4-3-5-7-20/h3-11,19,21H,12-17H2,1-2H3,(H,30,31)/t19-,21?,24?/m1/s1.
What are the key properties of [(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?
[(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 438.53 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[2-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)oxyethyl]piperazin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 70032492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).