ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate

C26H36N2O3 — CID 145156916

IUPACethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate
SMILESCC.COC(=O)/C=C/c1ccccc1N1CCN(Cc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C24H30N2O3.C2H6/c1-19(2)29-22-11-8-20(9-12-22)18-25-14-16-26(17-15-25)23-7-5-4-6-21(23)10-13-24(27)28-3;1-2/h4-13,19H,14-18H2,1-3H3;1-2H3/b13-10+;
InChIKeyCLCHPSPQAZWEOY-RSGUCCNWSA-N
MW424.59 g/mol
LogP5.01
Rot. Bonds7

About ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate

ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate (PubChem CID 145156916) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate
PubChem CID145156916
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Nameethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate
SMILESCC.COC(=O)/C=C/c1ccccc1N1CCN(Cc2ccc(OC(C)C)cc2)CC1
InChIInChI=1S/C24H30N2O3.C2H6/c1-19(2)29-22-11-8-20(9-12-22)18-25-14-16-26(17-15-25)23-7-5-4-6-21(23)10-13-24(27)28-3;1-2/h4-13,19H,14-18H2,1-3H3;1-2H3/b13-10+;
InChIKeyCLCHPSPQAZWEOY-RSGUCCNWSA-N
XLogP5.01
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 122514430
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
(Z)-3-[2-(4-benzylpiperazin-1-yl)phenyl]prop-2-enamide
CID 170876705
(E)-N-hydroxy-3-[2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 122514187
1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane
CID 170978699
4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylic acid
CID 118040700
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 87012622
N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]acetamide
CID 42166391
(E)-1-hydroxy-4-[2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]but-3-en-2-one
CID 160699602
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
1-[(4-methoxyphenyl)methyl]-4-(2-methylphenyl)piperazine
CID 791315
methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
CID 129121262

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate (CID 145156916) is ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate is CC.COC(=O)/C=C/c1ccccc1N1CCN(Cc2ccc(OC(C)C)cc2)CC1.
What is the InChIKey of ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate?
The InChIKey is CLCHPSPQAZWEOY-RSGUCCNWSA-N. The full InChI is InChI=1S/C24H30N2O3.C2H6/c1-19(2)29-22-11-8-20(9-12-22)18-25-14-16-26(17-15-25)23-7-5-4-6-21(23)10-13-24(27)28-3;1-2/h4-13,19H,14-18H2,1-3H3;1-2H3/b13-10+;.
What are the key properties of ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate?
ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate has a molecular weight of 424.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (E)-3-[2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 145156916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).