1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea

C25H36N6O4 — CID 46000877

About 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea

1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea (PubChem CID 46000877) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea
• PubChem CID: 46000877
• Molecular Formula: C25H36N6O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.28
• IUPAC Name: 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea
• SMILES: CCNC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(C)C
• InChI: InChI=1S/C25H36N6O4/c1-6-26-25(33)31(18(2)3)17-24(32)30-13-7-12-29(14-15-30)23-11-9-20(27-28-23)19-8-10-21(34-4)22(16-19)35-5/h8-11,16,18H,6-7,12-15,17H2,1-5H3,(H,26,33)
• InChIKey: HRZNDDIWTDIZOW-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea?

The IUPAC name of 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea (CID 46000877) is 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea.

What is the SMILES notation for 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea?

The canonical SMILES for 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea is CCNC(=O)N(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(C)C.

What is the InChIKey of 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea?

The InChIKey is HRZNDDIWTDIZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-6-26-25(33)31(18(2)3)17-24(32)30-13-7-12-29(14-15-30)23-11-9-20(27-28-23)19-8-10-21(34-4)22(16-19)35-5/h8-11,16,18H,6-7,12-15,17H2,1-5H3,(H,26,33).

What are the key properties of 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea?

1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea has a molecular weight of 484.60 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-ethyl-1-propan-2-ylurea is sourced from PubChem (CID 46000877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).