methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate

C26H35N3O5 — CID 178004939

IUPACmethyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate
SMILESCOC(=O)c1c(C=O)cccc1N(C)c1ccc(CN(C)CCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H35N3O5/c1-26(2,3)34-25(32)28(5)16-15-27(4)17-19-11-13-21(14-12-19)29(6)22-10-8-9-20(18-30)23(22)24(31)33-7/h8-14,18H,15-17H2,1-7H3
InChIKeyCYWNJGFMYIVFME-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.35
Rot. Bonds9

About methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate

methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate (PubChem CID 178004939) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate.

Molecular Properties

Compound Namemethyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate
PubChem CID178004939
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Namemethyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate
SMILESCOC(=O)c1c(C=O)cccc1N(C)c1ccc(CN(C)CCN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H35N3O5/c1-26(2,3)34-25(32)28(5)16-15-27(4)17-19-11-13-21(14-12-19)29(6)22-10-8-9-20(18-30)23(22)24(31)33-7/h8-14,18H,15-17H2,1-7H3
InChIKeyCYWNJGFMYIVFME-UHFFFAOYSA-N
XLogP4.35
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate 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

tert-butyl N-[2-[[(Z)-3-(2-formylphenyl)prop-2-enyl]-methylamino]ethyl]-N-methylcarbamate
CID 143544503
2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59799802
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-hydroxybenzoate
CID 71006903
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
2-[methyl-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methyl]amino]acetic acid
CID 89485002
tert-butyl N-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 156839816
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
methyl 2-formyl-6-methoxybenzoate
CID 12730360
methyl 3-methyl-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]butanoate
CID 177063985
tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate
CID 91244259
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]boronic acid
CID 58343957

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate?
The IUPAC name of methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate (CID 178004939) is methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate.
What is the SMILES notation for methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate?
The canonical SMILES for methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate is COC(=O)c1c(C=O)cccc1N(C)c1ccc(CN(C)CCN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate?
The InChIKey is CYWNJGFMYIVFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-26(2,3)34-25(32)28(5)16-15-27(4)17-19-11-13-21(14-12-19)29(6)22-10-8-9-20(18-30)23(22)24(31)33-7/h8-14,18H,15-17H2,1-7H3.
What are the key properties of methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate?
methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate has a molecular weight of 469.58 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-6-[N-methyl-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]anilino]benzoate is sourced from PubChem (CID 178004939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).