benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate

C35H41N3O4 — CID 155179042

IUPACbenzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate
SMILESCOc1ccc(COCc2cc(C(c3ccc(N(C)N)c(N)c3C)C(C)C(=O)OCc3ccccc3)ccc2C)cc1
InChIInChI=1S/C35H41N3O4/c1-23-11-14-28(19-29(23)22-41-20-27-12-15-30(40-5)16-13-27)33(31-17-18-32(38(4)37)34(36)24(31)2)25(3)35(39)42-21-26-9-7-6-8-10-26/h6-19,25,33H,20-22,36-37H2,1-5H3
InChIKeyOLOZLBDBOSEPQO-UHFFFAOYSA-N
MW567.73 g/mol
LogP6.43
Rot. Bonds12

About benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate

benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate (PubChem CID 155179042) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate
PubChem CID155179042
Molecular FormulaC35H41N3O4
Molecular Weight567.73 g/mol
Exact Mass567.31
IUPAC Namebenzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate
SMILESCOc1ccc(COCc2cc(C(c3ccc(N(C)N)c(N)c3C)C(C)C(=O)OCc3ccccc3)ccc2C)cc1
InChIInChI=1S/C35H41N3O4/c1-23-11-14-28(19-29(23)22-41-20-27-12-15-30(40-5)16-13-27)33(31-17-18-32(38(4)37)34(36)24(31)2)25(3)35(39)42-21-26-9-7-6-8-10-26/h6-19,25,33H,20-22,36-37H2,1-5H3
InChIKeyOLOZLBDBOSEPQO-UHFFFAOYSA-N
XLogP6.43
TPSA100.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 56.43
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'}

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Related Compounds

methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155179029
[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
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(3,5-dihydro-2H-[1,4]oxazepino[6,7-b]quinolin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155364187
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
CID 65217996
[5-bromo-5-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]pent-1-ynyl]-trimethylsilane
CID 140880656
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylmethoxyacetamide
CID 55550866
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 135138819
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate?
The IUPAC name of benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate (CID 155179042) is benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate.
What is the SMILES notation for benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate?
The canonical SMILES for benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate is COc1ccc(COCc2cc(C(c3ccc(N(C)N)c(N)c3C)C(C)C(=O)OCc3ccccc3)ccc2C)cc1.
What is the InChIKey of benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate?
The InChIKey is OLOZLBDBOSEPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-23-11-14-28(19-29(23)22-41-20-27-12-15-30(40-5)16-13-27)33(31-17-18-32(38(4)37)34(36)24(31)2)25(3)35(39)42-21-26-9-7-6-8-10-26/h6-19,25,33H,20-22,36-37H2,1-5H3.
What are the key properties of benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate?
benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate has a molecular weight of 567.73 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate is sourced from PubChem (CID 155179042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).