ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal

C42H49N3O4 — CID 143017420

IUPACethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal
SMILESC=C/C=C(\C=C)c1cc(Nc2ccc(CCNCC(O)c3ccc(OCc4ccccc4)c(NC)c3/C=C\C=O)cc2)ccc1OC.CC
InChIInChI=1S/C40H43N3O4.C2H6/c1-5-11-31(6-2)36-26-33(19-21-38(36)46-4)43-32-17-15-29(16-18-32)23-24-42-27-37(45)34-20-22-39(40(41-3)35(34)14-10-25-44)47-28-30-12-8-7-9-13-30;1-2/h5-22,25-26,37,41-43,45H,1-2,23-24,27-28H2,3-4H3;1-2H3/b14-10-,31-11+;
InChIKeyQISXCIGYNADMKG-WEHFWNALSA-N
MW659.87 g/mol
LogP8.92
Rot. Bonds18

About ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal

ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal (PubChem CID 143017420) has the molecular formula C42H49N3O4 and a molecular weight of 659.87 g/mol. Its IUPAC name is ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal.

Molecular Properties

Compound Nameethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal
PubChem CID143017420
Molecular FormulaC42H49N3O4
Molecular Weight659.87 g/mol
Exact Mass659.37
IUPAC Nameethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal
SMILESC=C/C=C(\C=C)c1cc(Nc2ccc(CCNCC(O)c3ccc(OCc4ccccc4)c(NC)c3/C=C\C=O)cc2)ccc1OC.CC
InChIInChI=1S/C40H43N3O4.C2H6/c1-5-11-31(6-2)36-26-33(19-21-38(36)46-4)43-32-17-15-29(16-18-32)23-24-42-27-37(45)34-20-22-39(40(41-3)35(34)14-10-25-44)47-28-30-12-8-7-9-13-30;1-2/h5-22,25-26,37,41-43,45H,1-2,23-24,27-28H2,3-4H3;1-2H3/b14-10-,31-11+;
InChIKeyQISXCIGYNADMKG-WEHFWNALSA-N
XLogP8.92
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.87
LogP ≤ 58.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal 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

1-(2-methoxy-5-methylphenyl)-2-(2-phenylethylamino)ethanol
CID 60897173
5-[(1R)-2-[2-[4-[4-(2-aminoethyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 66796190
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one;hydrochloride
CID 11249914
2-[2-[4-[[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methoxycyclohepta-1,4,6-trien-1-yl]amino]phenyl]ethylamino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
CID 143017410
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341
5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 68545832
2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 4720119
methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate
CID 70951476
(Z)-3-[3-hydroxy-6-[1-hydroxy-2-[2-[5-[[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methylamino]methyl]thiophen-2-yl]ethylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal
CID 143937466
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
(Z)-3-[3-hydroxy-6-[1-hydroxy-2-[3-[3-methoxypropyl(methyl)amino]propylamino]ethyl]-2-(methylamino)phenyl]prop-2-enal
CID 144638967
4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59119423

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal?
The IUPAC name of ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal (CID 143017420) is ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal.
What is the SMILES notation for ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal?
The canonical SMILES for ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal is C=C/C=C(\C=C)c1cc(Nc2ccc(CCNCC(O)c3ccc(OCc4ccccc4)c(NC)c3/C=C\C=O)cc2)ccc1OC.CC.
What is the InChIKey of ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal?
The InChIKey is QISXCIGYNADMKG-WEHFWNALSA-N. The full InChI is InChI=1S/C40H43N3O4.C2H6/c1-5-11-31(6-2)36-26-33(19-21-38(36)46-4)43-32-17-15-29(16-18-32)23-24-42-27-37(45)34-20-22-39(40(41-3)35(34)14-10-25-44)47-28-30-12-8-7-9-13-30;1-2/h5-22,25-26,37,41-43,45H,1-2,23-24,27-28H2,3-4H3;1-2H3/b14-10-,31-11+;.
What are the key properties of ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal?
ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal has a molecular weight of 659.87 g/mol, XLogP of 8.92, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-3-[6-[2-[2-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxyanilino]phenyl]ethylamino]-1-hydroxyethyl]-2-(methylamino)-3-phenylmethoxyphenyl]prop-2-enal is sourced from PubChem (CID 143017420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).