methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate

C26H29NO4 — CID 126510277

IUPACmethyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate
SMILESC=C/C(=C\C=C(/C)CN(Cc1ccccc1)Cc1ccc(C(=O)OC)cc1)C(=O)OC
InChIInChI=1S/C26H29NO4/c1-5-23(25(28)30-3)14-11-20(2)17-27(18-21-9-7-6-8-10-21)19-22-12-15-24(16-13-22)26(29)31-4/h5-16H,1,17-19H2,2-4H3/b20-11+,23-14+
InChIKeyCQXFWWAYKJJDFY-KHXATZNKSA-N
MW419.52 g/mol
LogP4.71
Rot. Bonds10

About methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate

methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate (PubChem CID 126510277) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate
PubChem CID126510277
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Namemethyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate
SMILESC=C/C(=C\C=C(/C)CN(Cc1ccccc1)Cc1ccc(C(=O)OC)cc1)C(=O)OC
InChIInChI=1S/C26H29NO4/c1-5-23(25(28)30-3)14-11-20(2)17-27(18-21-9-7-6-8-10-21)19-22-12-15-24(16-13-22)26(29)31-4/h5-16H,1,17-19H2,2-4H3/b20-11+,23-14+
InChIKeyCQXFWWAYKJJDFY-KHXATZNKSA-N
XLogP4.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
methyl 4-[[bis(prop-2-enyl)amino]methyl]benzoate
CID 10263907
N,N-dibenzyl-2-methylbut-2-en-1-amine
CID 78088479
2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
methyl 2-[acetyl(benzyl)amino]prop-2-enoate
CID 11776154
methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate
CID 82165879
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900
methyl 2-(4-benzylphenyl)-3-methylhexa-2,5-dienoate
CID 174895063

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate (CID 126510277) is methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate is C=C/C(=C\C=C(/C)CN(Cc1ccccc1)Cc1ccc(C(=O)OC)cc1)C(=O)OC.
What is the InChIKey of methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate?
The InChIKey is CQXFWWAYKJJDFY-KHXATZNKSA-N. The full InChI is InChI=1S/C26H29NO4/c1-5-23(25(28)30-3)14-11-20(2)17-27(18-21-9-7-6-8-10-21)19-22-12-15-24(16-13-22)26(29)31-4/h5-16H,1,17-19H2,2-4H3/b20-11+,23-14+.
What are the key properties of methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate?
methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate has a molecular weight of 419.52 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[benzyl-[(2E,4E)-5-methoxycarbonyl-2-methylhepta-2,4,6-trienyl]amino]methyl]benzoate is sourced from PubChem (CID 126510277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).