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

C29H36N2O3 — CID 135142183

IUPACbenzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCCNc1ccc(C(c2ccc(C)c(CO)c2)C(C)(C)C(=O)OCc2ccccc2)c(C)c1N
InChIInChI=1S/C29H36N2O3/c1-6-31-25-15-14-24(20(3)27(25)30)26(22-13-12-19(2)23(16-22)17-32)29(4,5)28(33)34-18-21-10-8-7-9-11-21/h7-16,26,31-32H,6,17-18,30H2,1-5H3
InChIKeyMKPOKBQEVYCQEE-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.71
Rot. Bonds9

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

benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 135142183) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID135142183
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Namebenzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCCNc1ccc(C(c2ccc(C)c(CO)c2)C(C)(C)C(=O)OCc2ccccc2)c(C)c1N
InChIInChI=1S/C29H36N2O3/c1-6-31-25-15-14-24(20(3)27(25)30)26(22-13-12-19(2)23(16-22)17-32)29(4,5)28(33)34-18-21-10-8-7-9-11-21/h7-16,26,31-32H,6,17-18,30H2,1-5H3
InChIKeyMKPOKBQEVYCQEE-UHFFFAOYSA-N
XLogP5.71
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
CID 123963595
Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-2,2-dimethyl-3-[4-methyl-3-[[9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]propanoate
CID 135141702
Benzyl 3-[3-amino-4-[amino(ethyl)amino]-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135142057
Benzyl 3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135142207
Ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
CID 143103937
Ethyl 4-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2-fluorobutanoate
CID 143103991
Ethyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
CID 144867301
3-[3-Amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4-ethyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 145208672
3-[3-Amino-2-methyl-4-(methylamino)phenyl]-3-[3-[[(2-butan-2-ylphenyl)methyl-(2-methylpropyl)amino]methyl]-4-fluorophenyl]propanoic acid
CID 155179031
benzyl (3S)-3-[3-amino-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 156097798
benzyl (3S)-3-(1-ethyl-4-fluoro-3-methyl-2H-benzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 163510910
benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 163674629

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate (CID 135142183) is benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is CCNc1ccc(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-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is MKPOKBQEVYCQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-6-31-25-15-14-24(20(3)27(25)30)26(22-13-12-19(2)23(16-22)17-32)29(4,5)28(33)34-18-21-10-8-7-9-11-21/h7-16,26,31-32H,6,17-18,30H2,1-5H3.
What are the key properties of benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate?
benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 460.62 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 135142183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).