bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine

C25H34ClN3O9 — CID 24840227

IUPACbis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine
SMILESClc1ccc(N2CCN(CCCN3CCOCC3)CC2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H26ClN3O.2C4H4O4/c18-16-2-4-17(5-3-16)21-10-8-19(9-11-21)6-1-7-20-12-14-22-15-13-20;2*5-3(6)1-2-4(7)8/h2-5H,1,6-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeySCVIPPHWQRWIFB-SPIKMXEPSA-N
MW556.01 g/mol
LogP1.61
Rot. Bonds9

About bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine

bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine (PubChem CID 24840227) has the molecular formula C25H34ClN3O9 and a molecular weight of 556.01 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine
PubChem CID24840227
Molecular FormulaC25H34ClN3O9
Molecular Weight556.01 g/mol
Exact Mass555.20
IUPAC Namebis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine
SMILESClc1ccc(N2CCN(CCCN3CCOCC3)CC2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H26ClN3O.2C4H4O4/c18-16-2-4-17(5-3-16)21-10-8-19(9-11-21)6-1-7-20-12-14-22-15-13-20;2*5-3(6)1-2-4(7)8/h2-5H,1,6-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeySCVIPPHWQRWIFB-SPIKMXEPSA-N
XLogP1.61
TPSA168.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.01
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 6296932
(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine
CID 6436567
2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-phenylprop-2-enoate
CID 6433409
2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 3-phenylprop-2-enoate
CID 20561
(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1,4-oxazepan-6-ol
CID 70730770
N'-(4-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389768
1-(4-chlorophenyl)-4-(4-methylpentyl)piperazine
CID 59966261
(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
CID 71711598
1-(2-chloroethyl)-4-(4-chlorophenyl)piperazine;dihydrochloride
CID 11461707
N'-(2-morpholin-4-ylethyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 29344676
(4-chlorophenyl)-dimethyl-(6-morpholin-4-ylhexyl)silane
CID 67892694

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine?
The IUPAC name of bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine (CID 24840227) is bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine is Clc1ccc(N2CCN(CCCN3CCOCC3)CC2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine?
The InChIKey is SCVIPPHWQRWIFB-SPIKMXEPSA-N. The full InChI is InChI=1S/C17H26ClN3O.2C4H4O4/c18-16-2-4-17(5-3-16)21-10-8-19(9-11-21)6-1-7-20-12-14-22-15-13-20;2*5-3(6)1-2-4(7)8/h2-5H,1,6-15H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine?
bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine has a molecular weight of 556.01 g/mol, XLogP of 1.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine is sourced from PubChem (CID 24840227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).