3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid

C25H31N3O5 — CID 20840161

IUPAC3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid
SMILESNC(=O)CCN1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H27N3O.C4H4O4/c22-21(25)10-11-23-12-14-24(15-13-23)17-20-9-5-4-8-19(20)16-18-6-2-1-3-7-18;5-3(6)1-2-4(7)8/h1-9H,10-17H2,(H2,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWCWQOMVPVNQPHY-BTJKTKAUSA-N
MW453.54 g/mol
LogP1.98
Rot. Bonds9

About 3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid

3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid (PubChem CID 20840161) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid
PubChem CID20840161
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid
SMILESNC(=O)CCN1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H27N3O.C4H4O4/c22-21(25)10-11-23-12-14-24(15-13-23)17-20-9-5-4-8-19(20)16-18-6-2-1-3-7-18;5-3(6)1-2-4(7)8/h1-9H,10-17H2,(H2,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyWCWQOMVPVNQPHY-BTJKTKAUSA-N
XLogP1.98
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid
CID 20840171
1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((Z)-but-2-enedioic acid)
CID 20840156
1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid
CID 20840153
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
3-[4-[(2-carbamoylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43522420
but-2-enedioic acid;3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide
CID 171150767
N-benzyl-3-(4-benzylpiperazin-1-yl)-N-methylpropanamide
CID 109020407
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
CID 21152175
3-(4-benzyl-1,4-diazepan-1-yl)-N-carbamoylpropanamide
CID 134033685
3-[4-[[2-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperazin-1-yl]propanamide
CID 29218545
3-(4-benzylpiperazin-1-yl)propyl (Z)-3-aminobut-2-enoate
CID 102015940

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid?
The IUPAC name of 3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid (CID 20840161) is 3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for 3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid?
The canonical SMILES for 3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid is NC(=O)CCN1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid?
The InChIKey is WCWQOMVPVNQPHY-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H27N3O.C4H4O4/c22-21(25)10-11-23-12-14-24(15-13-23)17-20-9-5-4-8-19(20)16-18-6-2-1-3-7-18;5-3(6)1-2-4(7)8/h1-9H,10-17H2,(H2,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid?
3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid has a molecular weight of 453.54 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 20840161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).