3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide

C34H49N9O2 — CID 131966236

IUPAC3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1cccc(-c2nn(C(C)Oc3c(C)cc(-c4[nH]ncc4CN(C)CCN)cc3C)cc2CN(C)CCN)c1
InChIInChI=1S/C34H49N9O2/c1-8-42(7)34(44)27-11-9-10-26(18-27)32-30(21-41(6)15-13-36)22-43(39-32)25(4)45-33-23(2)16-28(17-24(33)3)31-29(19-37-38-31)20-40(5)14-12-35/h9-11,16-19,22,25H,8,12-15,20-21,35-36H2,1-7H3,(H,37,38)
InChIKeyIEJPFLOLPAOTBM-UHFFFAOYSA-N
MW615.83 g/mol
LogP4.03
Rot. Bonds15

About 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide

3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide (PubChem CID 131966236) has the molecular formula C34H49N9O2 and a molecular weight of 615.83 g/mol. Its IUPAC name is 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide
PubChem CID131966236
Molecular FormulaC34H49N9O2
Molecular Weight615.83 g/mol
Exact Mass615.40
IUPAC Name3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1cccc(-c2nn(C(C)Oc3c(C)cc(-c4[nH]ncc4CN(C)CCN)cc3C)cc2CN(C)CCN)c1
InChIInChI=1S/C34H49N9O2/c1-8-42(7)34(44)27-11-9-10-26(18-27)32-30(21-41(6)15-13-36)22-43(39-32)25(4)45-33-23(2)16-28(17-24(33)3)31-29(19-37-38-31)20-40(5)14-12-35/h9-11,16-19,22,25H,8,12-15,20-21,35-36H2,1-7H3,(H,37,38)
InChIKeyIEJPFLOLPAOTBM-UHFFFAOYSA-N
XLogP4.03
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.83
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide?
The IUPAC name of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide (CID 131966236) is 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide?
The canonical SMILES for 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1cccc(-c2nn(C(C)Oc3c(C)cc(-c4[nH]ncc4CN(C)CCN)cc3C)cc2CN(C)CCN)c1.
What is the InChIKey of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide?
The InChIKey is IEJPFLOLPAOTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N9O2/c1-8-42(7)34(44)27-11-9-10-26(18-27)32-30(21-41(6)15-13-36)22-43(39-32)25(4)45-33-23(2)16-28(17-24(33)3)31-29(19-37-38-31)20-40(5)14-12-35/h9-11,16-19,22,25H,8,12-15,20-21,35-36H2,1-7H3,(H,37,38).
What are the key properties of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide?
3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide has a molecular weight of 615.83 g/mol, XLogP of 4.03, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[1-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]ethyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 131966236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).