methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate

C29H37N3O4 — CID 155179029

IUPACmethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(N(C)N)c(N)c1)c1ccc(C)c(COCc2ccc(OC)cc2)c1
InChIInChI=1S/C29H37N3O4/c1-19-7-10-21(15-23(19)18-36-17-20-8-12-24(34-5)13-9-20)27(29(2,3)28(33)35-6)22-11-14-26(32(4)31)25(30)16-22/h7-16,27H,17-18,30-31H2,1-6H3
InChIKeyOCANDSHDUQGACV-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.94
Rot. Bonds10

About methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate

methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 155179029) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID155179029
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Namemethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(N(C)N)c(N)c1)c1ccc(C)c(COCc2ccc(OC)cc2)c1
InChIInChI=1S/C29H37N3O4/c1-19-7-10-21(15-23(19)18-36-17-20-8-12-24(34-5)13-9-20)27(29(2,3)28(33)35-6)22-11-14-26(32(4)31)25(30)16-22/h7-16,27H,17-18,30-31H2,1-6H3
InChIKeyOCANDSHDUQGACV-UHFFFAOYSA-N
XLogP4.94
TPSA100.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate 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

benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate
CID 155179042
[3-amino-2-methyl-4-(methylamino)phenyl]-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]methanol
CID 144867631
methyl 3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methyl-3-[5-(2-methyl-1,3-dioxol-2-yl)thiophen-2-yl]propanoate
CID 163207849
[5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane
CID 140880656
CID 162176055
CID 162176055
methyl 2,3-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-4-methylbenzoate
CID 139404388
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
CID 142376544
2-(2,5-dimethylphenyl)-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 28570284
methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
CID 153453788
N-(4-amino-2,6-dimethylphenyl)-2-(4-methoxyphenyl)acetamide
CID 79993432
methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 146233226

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate (CID 155179029) is methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)C(c1ccc(N(C)N)c(N)c1)c1ccc(C)c(COCc2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is OCANDSHDUQGACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-19-7-10-21(15-23(19)18-36-17-20-8-12-24(34-5)13-9-20)27(29(2,3)28(33)35-6)22-11-14-26(32(4)31)25(30)16-22/h7-16,27H,17-18,30-31H2,1-6H3.
What are the key properties of methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate?
methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 491.63 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 155179029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).