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

C35H51N9O2 — CID 123410888

IUPAC3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1cccc(-c2nn(CC(C)Oc3c(C)cc(-c4[nH]ncc4CN(C)CCN)cc3C)cc2CN(C)CCN)c1
InChIInChI=1S/C35H51N9O2/c1-8-43(7)35(45)28-11-9-10-27(18-28)33-31(22-42(6)15-13-37)23-44(40-33)20-26(4)46-34-24(2)16-29(17-25(34)3)32-30(19-38-39-32)21-41(5)14-12-36/h9-11,16-19,23,26H,8,12-15,20-22,36-37H2,1-7H3,(H,38,39)
InChIKeyORYIKZXINKXALI-UHFFFAOYSA-N
MW629.85 g/mol
LogP3.90
Rot. Bonds16

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

3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide (PubChem CID 123410888) has the molecular formula C35H51N9O2 and a molecular weight of 629.85 g/mol. Its IUPAC name is 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide
PubChem CID123410888
Molecular FormulaC35H51N9O2
Molecular Weight629.85 g/mol
Exact Mass629.42
IUPAC Name3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide
SMILESCCN(C)C(=O)c1cccc(-c2nn(CC(C)Oc3c(C)cc(-c4[nH]ncc4CN(C)CCN)cc3C)cc2CN(C)CCN)c1
InChIInChI=1S/C35H51N9O2/c1-8-43(7)35(45)28-11-9-10-27(18-28)33-31(22-42(6)15-13-37)23-44(40-33)20-26(4)46-34-24(2)16-29(17-25(34)3)32-30(19-38-39-32)21-41(5)14-12-36/h9-11,16-19,23,26H,8,12-15,20-22,36-37H2,1-7H3,(H,38,39)
InChIKeyORYIKZXINKXALI-UHFFFAOYSA-N
XLogP3.90
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.85
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]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

Related Compounds

CID 169494310
CID 169494310
BRD4 Inhibitor-33
CID 89657434
US10138229, Example 16
CID 73052748
US10138229, Example 33
CID 73053207
US10138229, Example 36
CID 73053208
US10138229, Example 32
CID 89968959
1-(1-(4-(dimethylamino)but-2-enoyl)pyrrolidin-3-yl)-3-(4-phenoxyphenyl)-1H-pyrazole-4-carboxamide
CID 117977375
US9951056, Example 19
CID 117977417
1-(1-acryloylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)-1H-pyrazole-4-carboxamide
CID 117977419
US9951056, Example 20
CID 117977484
US11365192, Example 42-2
CID 147260569
1-benzyl-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 16299131

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide?
The IUPAC name of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide (CID 123410888) is 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide.
What is the SMILES notation for 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide?
The canonical SMILES for 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide is CCN(C)C(=O)c1cccc(-c2nn(CC(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-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide?
The InChIKey is ORYIKZXINKXALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N9O2/c1-8-43(7)35(45)28-11-9-10-27(18-28)33-31(22-42(6)15-13-37)23-44(40-33)20-26(4)46-34-24(2)16-29(17-25(34)3)32-30(19-38-39-32)21-41(5)14-12-36/h9-11,16-19,23,26H,8,12-15,20-22,36-37H2,1-7H3,(H,38,39).
What are the key properties of 3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide?
3-[4-[[2-aminoethyl(methyl)amino]methyl]-1-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide has a molecular weight of 629.85 g/mol, XLogP of 3.90, 16 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-[2-[4-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,6-dimethylphenoxy]propyl]pyrazol-3-yl]-N-ethyl-N-methylbenzamide is sourced from PubChem (CID 123410888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).