methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

C25H33NO4 — CID 59532539

IUPACmethyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCCCCCNCc1ccc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc1
InChIInChI=1S/C25H33NO4/c1-4-5-6-9-16-26-17-20-12-14-22(15-13-20)30-18-21-10-7-8-11-23(21)24(19-28-2)25(27)29-3/h7-8,10-15,19,26H,4-6,9,16-18H2,1-3H3/b24-19+
InChIKeyWMBNITJOBPQLCQ-LYBHJNIJSA-N
MW411.54 g/mol
LogP5.10
Rot. Bonds13

About methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 59532539) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID59532539
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Namemethyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCCCCCNCc1ccc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc1
InChIInChI=1S/C25H33NO4/c1-4-5-6-9-16-26-17-20-12-14-22(15-13-20)30-18-21-10-7-8-11-23(21)24(19-28-2)25(27)29-3/h7-8,10-15,19,26H,4-6,9,16-18H2,1-3H3/b24-19+
InChIKeyWMBNITJOBPQLCQ-LYBHJNIJSA-N
XLogP5.10
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[2-[(4-cyclohexylphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 143156878
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
CID 17331183
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519
methyl (E)-2-[2-[(5-chloro-4-methyl-1-octylpyrazol-3-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 153326988
methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 90835082
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl (E)-3-methoxy-2-[2-[[4-(oxiran-2-ylmethylamino)phenoxy]methyl]phenyl]prop-2-enoate
CID 59532503
methyl 3-methoxy-2-[2-(pyridin-2-yloxymethyl)phenyl]prop-2-enoate
CID 54017069
N-[[4-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797438

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate (CID 59532539) is methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is CCCCCCNCc1ccc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc1.
What is the InChIKey of methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is WMBNITJOBPQLCQ-LYBHJNIJSA-N. The full InChI is InChI=1S/C25H33NO4/c1-4-5-6-9-16-26-17-20-12-14-22(15-13-20)30-18-21-10-7-8-11-23(21)24(19-28-2)25(27)29-3/h7-8,10-15,19,26H,4-6,9,16-18H2,1-3H3/b24-19+.
What are the key properties of methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 411.54 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[4-[(hexylamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 59532539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).