(E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine

C20H29NO5 — CID 70630529

IUPAC(E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine
SMILESCOc1ccc(C2(CCN(C)C)CCCC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H25NO.C4H4O4/c1-17(2)13-12-16(10-4-5-11-16)14-6-8-15(18-3)9-7-14;5-3(6)1-2-4(7)8/h6-9H,4-5,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPAEXKCLJTIPCIW-WLHGVMLRSA-N
MW363.45 g/mol
LogP3.17
Rot. Bonds7

About (E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine

(E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine (PubChem CID 70630529) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine
PubChem CID70630529
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name(E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine
SMILESCOc1ccc(C2(CCN(C)C)CCCC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H25NO.C4H4O4/c1-17(2)13-12-16(10-4-5-11-16)14-6-8-15(18-3)9-7-14;5-3(6)1-2-4(7)8/h6-9H,4-5,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPAEXKCLJTIPCIW-WLHGVMLRSA-N
XLogP3.17
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine (CID 70630529) is (E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine is COc1ccc(C2(CCN(C)C)CCCC2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine?
The InChIKey is PAEXKCLJTIPCIW-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H25NO.C4H4O4/c1-17(2)13-12-16(10-4-5-11-16)14-6-8-15(18-3)9-7-14;5-3(6)1-2-4(7)8/h6-9H,4-5,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine?
(E)-but-2-enedioic acid;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine has a molecular weight of 363.45 g/mol, XLogP of 3.17, 7 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;2-[1-(4-methoxyphenyl)cyclopentyl]-N,N-dimethylethanamine is sourced from PubChem (CID 70630529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).