3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one

C21H27N5O2 — CID 137175063

IUPAC3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one
SMILESCOCCNC1CCC(Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H27N5O2/c1-28-13-12-22-14-6-8-15(9-7-14)24-18-10-11-23-21(27)19(18)20-25-16-4-2-3-5-17(16)26-20/h2-5,10-11,14-15,22H,6-9,12-13H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeySAPSNDTWQKTUDL-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.88
Rot. Bonds7

About 3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one

3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one (PubChem CID 137175063) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one
PubChem CID137175063
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one
SMILESCOCCNC1CCC(Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H27N5O2/c1-28-13-12-22-14-6-8-15(9-7-14)24-18-10-11-23-21(27)19(18)20-25-16-4-2-3-5-17(16)26-20/h2-5,10-11,14-15,22H,6-9,12-13H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeySAPSNDTWQKTUDL-UHFFFAOYSA-N
XLogP2.88
TPSA94.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one (CID 137175063) is 3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one is COCCNC1CCC(Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one?
The InChIKey is SAPSNDTWQKTUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-28-13-12-22-14-6-8-15(9-7-14)24-18-10-11-23-21(27)19(18)20-25-16-4-2-3-5-17(16)26-20/h2-5,10-11,14-15,22H,6-9,12-13H2,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one?
3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one has a molecular weight of 381.48 g/mol, XLogP of 2.88, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-4-[[4-(2-methoxyethylamino)cyclohexyl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 137175063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).