benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate

C29H37N3O3 — CID 135142028

IUPACbenzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CO)c2)C(C)(C)C(=O)OCc2ccccc2)c(C)c1N
InChIInChI=1S/C29H37N3O3/c1-6-32(31)25-15-14-24(20(3)27(25)30)26(22-13-12-19(2)23(16-22)17-33)29(4,5)28(34)35-18-21-10-8-7-9-11-21/h7-16,26,33H,6,17-18,30-31H2,1-5H3
InChIKeyMDGKIIWMJHYLCA-UHFFFAOYSA-N
MW475.63 g/mol
LogP4.98
Rot. Bonds9

About benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate

benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 135142028) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID135142028
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Namebenzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCCN(N)c1ccc(C(c2ccc(C)c(CO)c2)C(C)(C)C(=O)OCc2ccccc2)c(C)c1N
InChIInChI=1S/C29H37N3O3/c1-6-32(31)25-15-14-24(20(3)27(25)30)26(22-13-12-19(2)23(16-22)17-33)29(4,5)28(34)35-18-21-10-8-7-9-11-21/h7-16,26,33H,6,17-18,30-31H2,1-5H3
InChIKeyMDGKIIWMJHYLCA-UHFFFAOYSA-N
XLogP4.98
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (CID 135142028) is benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is CCN(N)c1ccc(C(c2ccc(C)c(CO)c2)C(C)(C)C(=O)OCc2ccccc2)c(C)c1N.
What is the InChIKey of benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is MDGKIIWMJHYLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-6-32(31)25-15-14-24(20(3)27(25)30)26(22-13-12-19(2)23(16-22)17-33)29(4,5)28(34)35-18-21-10-8-7-9-11-21/h7-16,26,33H,6,17-18,30-31H2,1-5H3.
What are the key properties of benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 475.63 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 135142028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).