1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea

C24H30N8O — CID 67764892

IUPAC1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(N3CCC=N3)cc(-c3ccc(CN4CCCCC4)nc3)cc2[nH]1
InChIInChI=1S/C24H30N8O/c1-2-25-24(33)30-23-28-20-13-18(14-21(22(20)29-23)32-12-6-9-27-32)17-7-8-19(26-15-17)16-31-10-4-3-5-11-31/h7-9,13-15H,2-6,10-12,16H2,1H3,(H3,25,28,29,30,33)
InChIKeyNITXXCOOEQAXCV-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.95
Rot. Bonds6

About 1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea

1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 67764892) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID67764892
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(N3CCC=N3)cc(-c3ccc(CN4CCCCC4)nc3)cc2[nH]1
InChIInChI=1S/C24H30N8O/c1-2-25-24(33)30-23-28-20-13-18(14-21(22(20)29-23)32-12-6-9-27-32)17-7-8-19(26-15-17)16-31-10-4-3-5-11-31/h7-9,13-15H,2-6,10-12,16H2,1H3,(H3,25,28,29,30,33)
InChIKeyNITXXCOOEQAXCV-UHFFFAOYSA-N
XLogP3.95
TPSA101.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea (CID 67764892) is 1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(N3CCC=N3)cc(-c3ccc(CN4CCCCC4)nc3)cc2[nH]1.
What is the InChIKey of 1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is NITXXCOOEQAXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O/c1-2-25-24(33)30-23-28-20-13-18(14-21(22(20)29-23)32-12-6-9-27-32)17-7-8-19(26-15-17)16-31-10-4-3-5-11-31/h7-9,13-15H,2-6,10-12,16H2,1H3,(H3,25,28,29,30,33).
What are the key properties of 1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea?
1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 446.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydropyrazol-2-yl)-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 67764892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).