(E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine

C21H26N2O4 — CID 158459698

IUPAC(E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine
SMILESC[C@@H]1CN(c2ccc3ccccc3c2)[C@@H](C)CN1C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H22N2.C4H4O4/c1-13-12-19(14(2)11-18(13)3)17-9-8-15-6-4-5-7-16(15)10-17;5-3(6)1-2-4(7)8/h4-10,13-14H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,14+;/m1./s1
InChIKeyHFABSFSKJFWHGV-RHJQTBKLSA-N
MW370.45 g/mol
LogP3.08
Rot. Bonds3

About (E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine

(E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine (PubChem CID 158459698) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine
PubChem CID158459698
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine
SMILESC[C@@H]1CN(c2ccc3ccccc3c2)[C@@H](C)CN1C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H22N2.C4H4O4/c1-13-12-19(14(2)11-18(13)3)17-9-8-15-6-4-5-7-16(15)10-17;5-3(6)1-2-4(7)8/h4-10,13-14H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,14+;/m1./s1
InChIKeyHFABSFSKJFWHGV-RHJQTBKLSA-N
XLogP3.08
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine 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

(Z)-but-2-enedioic acid;8-methoxy-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-1-ol
CID 157172763
1-[(5S)-2-benzyl-4,5-dimethylpiperazin-1-yl]-2-naphthalen-2-ylethanone
CID 143412464
(Z)-but-2-enedioic acid;2,7-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 131727463
but-2-enoic acid;copper;naphthalene-2-carboxylic acid
CID 161418912
(E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 131728061
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(Z)-5-naphthalen-2-yl-4-oxopent-2-enoic acid
CID 59268445
phthalic acid;bis(1,2,3,4-tetramethylimidazolidine)
CID 173024496
N-[4-[(2S)-2-methylpiperidin-1-yl]phenyl]naphthalene-2-carboxamide
CID 40922093
3-methyl-1-naphthalen-2-ylpiperazine
CID 55104948
(E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline
CID 158143559
3-naphthalen-2-yl-3-phenylprop-2-enoic acid
CID 54114059

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine (CID 158459698) is (E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine is C[C@@H]1CN(c2ccc3ccccc3c2)[C@@H](C)CN1C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine?
The InChIKey is HFABSFSKJFWHGV-RHJQTBKLSA-N. The full InChI is InChI=1S/C17H22N2.C4H4O4/c1-13-12-19(14(2)11-18(13)3)17-9-8-15-6-4-5-7-16(15)10-17;5-3(6)1-2-4(7)8/h4-10,13-14H,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-,14+;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine?
(E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine has a molecular weight of 370.45 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(2R,5S)-1,2,5-trimethyl-4-naphthalen-2-ylpiperazine is sourced from PubChem (CID 158459698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).