2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol

C34H45N3O3 — CID 145199869

IUPAC2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol
SMILES[H]/N=C/c1cc(/C(=C(\CC)c2ccccc2C)c2ccc(OCCNCCO)cc2)ccc1NC(CCC)OCC
InChIInChI=1S/C34H45N3O3/c1-5-10-33(39-7-3)37-32-18-15-27(23-28(32)24-35)34(30(6-2)31-12-9-8-11-25(31)4)26-13-16-29(17-14-26)40-22-20-36-19-21-38/h8-9,11-18,23-24,33,35-38H,5-7,10,19-22H2,1-4H3/b34-30+,35-24+
InChIKeyKPJHYWIETRVVNJ-LMFBFEJTSA-N
MW543.75 g/mol
LogP6.90
Rot. Bonds17

About 2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol

2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol (PubChem CID 145199869) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is 2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol
PubChem CID145199869
Molecular FormulaC34H45N3O3
Molecular Weight543.75 g/mol
Exact Mass543.35
IUPAC Name2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol
SMILES[H]/N=C/c1cc(/C(=C(\CC)c2ccccc2C)c2ccc(OCCNCCO)cc2)ccc1NC(CCC)OCC
InChIInChI=1S/C34H45N3O3/c1-5-10-33(39-7-3)37-32-18-15-27(23-28(32)24-35)34(30(6-2)31-12-9-8-11-25(31)4)26-13-16-29(17-14-26)40-22-20-36-19-21-38/h8-9,11-18,23-24,33,35-38H,5-7,10,19-22H2,1-4H3/b34-30+,35-24+
InChIKeyKPJHYWIETRVVNJ-LMFBFEJTSA-N
XLogP6.90
TPSA86.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-(1-ethoxybutyl)-2-methanimidoyl-4-[(E)-1-(4-methylphenyl)-2-phenylbut-1-enyl]aniline
CID 145199920
(E)-4-[2-[4-[(E)-1-(4-amino-3-methanimidoylphenyl)-2-[2-(fluoromethoxy)phenyl]but-1-enyl]phenoxy]ethylamino]-N,N-dimethylbut-2-enamide
CID 145199935
3-[(Z)-1-[4-[2-(ethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 13106546
9H-fluoren-9-ylmethyl [4-[1-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] carbonate
CID 72510660
4-bromo-N-(1-ethoxypropyl)-2-methanimidoylaniline
CID 177232352
2-ethoxy-2-[2-methanimidoyl-4-[3-[4-(4-phenylbenzoyl)-2-propylphenoxy]propoxy]anilino]acetic acid
CID 166082031
ethyl N-[2-[4-(2-methylbenzoyl)phenoxy]ethyl]carbamate
CID 54333004
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
1-chloro-4-[(Z)-2-(2-methylphenyl)-1-phenylbut-1-enyl]benzene
CID 139051346
(E)-N,N-dimethyl-4-[2-[4-[(Z)-2-(4-methylphenyl)-1-phenylbut-1-enyl]phenoxy]ethylamino]but-2-enamide
CID 145199828
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol?
The IUPAC name of 2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol (CID 145199869) is 2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol?
The canonical SMILES for 2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol is [H]/N=C/c1cc(/C(=C(\CC)c2ccccc2C)c2ccc(OCCNCCO)cc2)ccc1NC(CCC)OCC.
What is the InChIKey of 2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol?
The InChIKey is KPJHYWIETRVVNJ-LMFBFEJTSA-N. The full InChI is InChI=1S/C34H45N3O3/c1-5-10-33(39-7-3)37-32-18-15-27(23-28(32)24-35)34(30(6-2)31-12-9-8-11-25(31)4)26-13-16-29(17-14-26)40-22-20-36-19-21-38/h8-9,11-18,23-24,33,35-38H,5-7,10,19-22H2,1-4H3/b34-30+,35-24+.
What are the key properties of 2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol?
2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol has a molecular weight of 543.75 g/mol, XLogP of 6.90, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(E)-1-[4-(1-ethoxybutylamino)-3-methanimidoylphenyl]-2-(2-methylphenyl)but-1-enyl]phenoxy]ethylamino]ethanol is sourced from PubChem (CID 145199869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).