3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea

C29H45N7O4 — CID 46002769

IUPAC3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
SMILESCCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)NC(C)(C)C
InChIInChI=1S/C29H45N7O4/c1-8-33(9-2)14-15-36(28(38)30-29(3,4)5)21-27(37)35-18-16-34(17-19-35)26-13-12-24(31-32-26)23-11-10-22(39-6)20-25(23)40-7/h10-13,20H,8-9,14-19,21H2,1-7H3,(H,30,38)
InChIKeySXMOJKQCTXLRCS-UHFFFAOYSA-N
MW555.72 g/mol
LogP2.96
Rot. Bonds11

About 3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea

3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea (PubChem CID 46002769) has the molecular formula C29H45N7O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
PubChem CID46002769
Molecular FormulaC29H45N7O4
Molecular Weight555.72 g/mol
Exact Mass555.35
IUPAC Name3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea
SMILESCCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)NC(C)(C)C
InChIInChI=1S/C29H45N7O4/c1-8-33(9-2)14-15-36(28(38)30-29(3,4)5)21-27(37)35-18-16-34(17-19-35)26-13-12-24(31-32-26)23-11-10-22(39-6)20-25(23)40-7/h10-13,20H,8-9,14-19,21H2,1-7H3,(H,30,38)
InChIKeySXMOJKQCTXLRCS-UHFFFAOYSA-N
XLogP2.96
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea 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-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?
The IUPAC name of 3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea (CID 46002769) is 3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for 3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for 3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea is CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?
The InChIKey is SXMOJKQCTXLRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O4/c1-8-33(9-2)14-15-36(28(38)30-29(3,4)5)21-27(37)35-18-16-34(17-19-35)26-13-12-24(31-32-26)23-11-10-22(39-6)20-25(23)40-7/h10-13,20H,8-9,14-19,21H2,1-7H3,(H,30,38).
What are the key properties of 3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea?
3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea has a molecular weight of 555.72 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[2-(diethylamino)ethyl]-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 46002769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).