1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one

C29H36N2O3 — CID 166852404

IUPAC1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one
SMILESCCNc1c(OC)cc(C(CC(=O)CCc2ccccc2)c2ccc(C)c(CO)c2)c(C)c1N
InChIInChI=1S/C29H36N2O3/c1-5-31-29-27(34-4)17-25(20(3)28(29)30)26(22-13-11-19(2)23(15-22)18-32)16-24(33)14-12-21-9-7-6-8-10-21/h6-11,13,15,17,26,31-32H,5,12,14,16,18,30H2,1-4H3
InChIKeyGRIKWGUUUSAZRS-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.54
Rot. Bonds11

About 1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one

1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one (PubChem CID 166852404) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one.

Molecular Properties

Compound Name1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one
PubChem CID166852404
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one
SMILESCCNc1c(OC)cc(C(CC(=O)CCc2ccccc2)c2ccc(C)c(CO)c2)c(C)c1N
InChIInChI=1S/C29H36N2O3/c1-5-31-29-27(34-4)17-25(20(3)28(29)30)26(22-13-11-19(2)23(15-22)18-32)16-24(33)14-12-21-9-7-6-8-10-21/h6-11,13,15,17,26,31-32H,5,12,14,16,18,30H2,1-4H3
InChIKeyGRIKWGUUUSAZRS-UHFFFAOYSA-N
XLogP5.54
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 155178960
1-N-ethyl-6-methoxy-3-methyl-4-[(1S)-1-[4-methyl-3-[[1-oxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]phenyl]propyl]benzene-1,2-diamine
CID 166852553
ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
CID 163639673
ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate
CID 118170836
methyl 3-[3-(hydroxymethyl)-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoate
CID 140750354
ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 146372225
methyl 5-oxo-2,7-diphenylheptanoate
CID 177492008
ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166061861
ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate
CID 145208610
CID 142605309
CID 142605309
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
N-(4-amino-2-bromo-6-methoxyphenyl)-2-phenylacetamide
CID 100828478

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one?
The IUPAC name of 1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one (CID 166852404) is 1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one.
What is the SMILES notation for 1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one?
The canonical SMILES for 1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one is CCNc1c(OC)cc(C(CC(=O)CCc2ccccc2)c2ccc(C)c(CO)c2)c(C)c1N.
What is the InChIKey of 1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one?
The InChIKey is GRIKWGUUUSAZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-5-31-29-27(34-4)17-25(20(3)28(29)30)26(22-13-11-19(2)23(15-22)18-32)16-24(33)14-12-21-9-7-6-8-10-21/h6-11,13,15,17,26,31-32H,5,12,14,16,18,30H2,1-4H3.
What are the key properties of 1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one?
1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one has a molecular weight of 460.62 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(ethylamino)-5-methoxy-2-methylphenyl]-1-[3-(hydroxymethyl)-4-methylphenyl]-5-phenylpentan-3-one is sourced from PubChem (CID 166852404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).