1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea

C30H36N10O2 — CID 138648973

About 1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea

1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea (PubChem CID 138648973) has the molecular formula C30H36N10O2 and a molecular weight of 568.69 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea
• PubChem CID: 138648973
• Molecular Formula: C30H36N10O2
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.30
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea
• SMILES: CN(C)CCNC(=O)Nc1ccc2nc(-c3ccc(-c4nc5ccc(NC(=O)NCCN(C)C)cc5[nH]4)cc3)[nH]c2c1
• InChI: InChI=1S/C30H36N10O2/c1-39(2)15-13-31-29(41)33-21-9-11-23-25(17-21)37-27(35-23)19-5-7-20(8-6-19)28-36-24-12-10-22(18-26(24)38-28)34-30(42)32-14-16-40(3)4/h5-12,17-18H,13-16H2,1-4H3,(H,35,37)(H,36,38)(H2,31,33,41)(H2,32,34,42)
• InChIKey: PQTXDLQMILHITP-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 146.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea (CID 138648973) is 1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea is CN(C)CCNC(=O)Nc1ccc2nc(-c3ccc(-c4nc5ccc(NC(=O)NCCN(C)C)cc5[nH]4)cc3)[nH]c2c1.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea?

The InChIKey is PQTXDLQMILHITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10O2/c1-39(2)15-13-31-29(41)33-21-9-11-23-25(17-21)37-27(35-23)19-5-7-20(8-6-19)28-36-24-12-10-22(18-26(24)38-28)34-30(42)32-14-16-40(3)4/h5-12,17-18H,13-16H2,1-4H3,(H,35,37)(H,36,38)(H2,31,33,41)(H2,32,34,42).

What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea?

1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea has a molecular weight of 568.69 g/mol, XLogP of 4.14, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-3-[2-[4-[6-[2-(dimethylamino)ethylcarbamoylamino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]urea is sourced from PubChem (CID 138648973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).