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

C27H33N3O3 — CID 135142015

IUPACbenzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCN(N)c1ccc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(C)c1N
InChIInChI=1S/C27H33N3O3/c1-4-30(29)25-13-12-23(19(3)27(25)28)24(21-11-10-18(2)22(14-21)16-31)15-26(32)33-17-20-8-6-5-7-9-20/h5-14,24,31H,4,15-17,28-29H2,1-3H3
InChIKeyMNWNGJADQDYDDY-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.34
Rot. Bonds9

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

benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 135142015) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID135142015
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Namebenzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCN(N)c1ccc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(C)c1N
InChIInChI=1S/C27H33N3O3/c1-4-30(29)25-13-12-23(19(3)27(25)28)24(21-11-10-18(2)22(14-21)16-31)15-26(32)33-17-20-8-6-5-7-9-20/h5-14,24,31H,4,15-17,28-29H2,1-3H3
InChIKeyMNWNGJADQDYDDY-UHFFFAOYSA-N
XLogP4.34
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.34
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]propanoate?
The IUPAC name of benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 135142015) is benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCN(N)c1ccc(C(CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c(C)c1N.
What is the InChIKey of benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is MNWNGJADQDYDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-30(29)25-13-12-23(19(3)27(25)28)24(21-11-10-18(2)22(14-21)16-31)15-26(32)33-17-20-8-6-5-7-9-20/h5-14,24,31H,4,15-17,28-29H2,1-3H3.
What are the key properties of benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 447.58 g/mol, XLogP of 4.34, 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]propanoate is sourced from PubChem (CID 135142015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).