benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C28H34N2O4 — CID 135141699

IUPACbenzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCNc1c(OC)cc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(C)c1N
InChIInChI=1S/C28H34N2O4/c1-5-30-28-25(33-4)14-23(19(3)27(28)29)24(21-12-11-18(2)22(13-21)16-31)15-26(32)34-17-20-9-7-6-8-10-20/h6-14,24,30-31H,5,15-17,29H2,1-4H3
InChIKeyUYSUMHDNNQBZGD-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.08
Rot. Bonds10

About benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 135141699) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID135141699
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Namebenzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCNc1c(OC)cc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(C)c1N
InChIInChI=1S/C28H34N2O4/c1-5-30-28-25(33-4)14-23(19(3)27(28)29)24(21-12-11-18(2)22(13-21)16-31)15-26(32)34-17-20-9-7-6-8-10-20/h6-14,24,30-31H,5,15-17,29H2,1-4H3
InChIKeyUYSUMHDNNQBZGD-UHFFFAOYSA-N
XLogP5.08
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 135141699) is benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCNc1c(OC)cc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(C)c1N.
What is the InChIKey of benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is UYSUMHDNNQBZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-5-30-28-25(33-4)14-23(19(3)27(28)29)24(21-12-11-18(2)22(13-21)16-31)15-26(32)34-17-20-9-7-6-8-10-20/h6-14,24,30-31H,5,15-17,29H2,1-4H3.
What are the key properties of benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
benzyl 3-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 462.59 g/mol, XLogP of 5.08, 10 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-(ethylamino)-5-methoxy-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 135141699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).