bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide

C32H45N3O11 — CID 67753060

IUPACbis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCC(C)CC2)ccc1OCCN1CCN(C)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H37N3O3.2C4H4O4/c1-19-4-8-21(9-5-19)25-24(28)11-7-20-6-10-22(23(18-20)29-3)30-17-16-27-14-12-26(2)13-15-27;2*5-3(6)1-2-4(7)8/h6-7,10-11,18-19,21H,4-5,8-9,12-17H2,1-3H3,(H,25,28);2*1-2H,(H,5,6)(H,7,8)/b11-7+;2*2-1+
InChIKeyMPGLFWSMGNGQIP-VHQAVKTPSA-N
MW647.72 g/mol
LogP2.45
Rot. Bonds12

About bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide

bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide (PubChem CID 67753060) has the molecular formula C32H45N3O11 and a molecular weight of 647.72 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
PubChem CID67753060
Molecular FormulaC32H45N3O11
Molecular Weight647.72 g/mol
Exact Mass647.31
IUPAC Namebis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC2CCC(C)CC2)ccc1OCCN1CCN(C)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H37N3O3.2C4H4O4/c1-19-4-8-21(9-5-19)25-24(28)11-7-20-6-10-22(23(18-20)29-3)30-17-16-27-14-12-26(2)13-15-27;2*5-3(6)1-2-4(7)8/h6-7,10-11,18-19,21H,4-5,8-9,12-17H2,1-3H3,(H,25,28);2*1-2H,(H,5,6)(H,7,8)/b11-7+;2*2-1+
InChIKeyMPGLFWSMGNGQIP-VHQAVKTPSA-N
XLogP2.45
TPSA203.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.72
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-[2-methoxy-4-[(E)-3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]ethyl]piperidine-4-carboxylate
CID 19004746
3-[4-(2-chloroethoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 54496870
(E)-3-[4-(5-chloropentoxy)-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 19004737
sodium 4-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]butanoate
CID 67752974
(E)-3-[4-[2-[bis(prop-2-enyl)amino]ethoxy]-3-methoxyphenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004720
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224
CID 67753006
CID 67753006
(E)-3-[3-methoxy-4-[2-(1H-pyrazol-5-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 67753243
ethyl 2-[2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 54497397
3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416
3-[3-methoxy-4-[2-(1-phenylimidazol-2-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 56990376
(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102581

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide?
The IUPAC name of bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide (CID 67753060) is bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide.
What is the SMILES notation for bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide?
The canonical SMILES for bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC2CCC(C)CC2)ccc1OCCN1CCN(C)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide?
The InChIKey is MPGLFWSMGNGQIP-VHQAVKTPSA-N. The full InChI is InChI=1S/C24H37N3O3.2C4H4O4/c1-19-4-8-21(9-5-19)25-24(28)11-7-20-6-10-22(23(18-20)29-3)30-17-16-27-14-12-26(2)13-15-27;2*5-3(6)1-2-4(7)8/h6-7,10-11,18-19,21H,4-5,8-9,12-17H2,1-3H3,(H,25,28);2*1-2H,(H,5,6)(H,7,8)/b11-7+;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide?
bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide has a molecular weight of 647.72 g/mol, XLogP of 2.45, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);(E)-3-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-N-(4-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 67753060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).