5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one

C23H35N5O2 — CID 69104666

IUPAC5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one
SMILESCCc1cc(CC(N)C(=O)N2CCC(N3CCCCC3)CC2)cc2c1[nH]c(=O)n2C
InChIInChI=1S/C23H35N5O2/c1-3-17-13-16(15-20-21(17)25-23(30)26(20)2)14-19(24)22(29)28-11-7-18(8-12-28)27-9-5-4-6-10-27/h13,15,18-19H,3-12,14,24H2,1-2H3,(H,25,30)
InChIKeyRMJXUIGRXCXLSA-UHFFFAOYSA-N
MW413.57 g/mol
LogP1.78
Rot. Bonds5

About 5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one

5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one (PubChem CID 69104666) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one
PubChem CID69104666
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one
SMILESCCc1cc(CC(N)C(=O)N2CCC(N3CCCCC3)CC2)cc2c1[nH]c(=O)n2C
InChIInChI=1S/C23H35N5O2/c1-3-17-13-16(15-20-21(17)25-23(30)26(20)2)14-19(24)22(29)28-11-7-18(8-12-28)27-9-5-4-6-10-27/h13,15,18-19H,3-12,14,24H2,1-2H3,(H,25,30)
InChIKeyRMJXUIGRXCXLSA-UHFFFAOYSA-N
XLogP1.78
TPSA87.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one with MolForge

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Related Compounds

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CID 69104765
(2S)-2-amino-3-phenyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 119842941
(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 160925507
(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 91603982
2-amino-3-phenyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 63166900
(2R)-2-amino-4-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)pentan-1-one
CID 93469877
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
3-amino-4-oxo-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butanoic acid
CID 64895343
(2S)-2-amino-1-(4-cyclobutylpiperazin-1-yl)-3-phenylpropan-1-one
CID 119887152
2-amino-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
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4-chloro-2-oxo-6-[3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-3H-benzimidazole-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one (CID 69104666) is 5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one is CCc1cc(CC(N)C(=O)N2CCC(N3CCCCC3)CC2)cc2c1[nH]c(=O)n2C.
What is the InChIKey of 5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one?
The InChIKey is RMJXUIGRXCXLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-3-17-13-16(15-20-21(17)25-23(30)26(20)2)14-19(24)22(29)28-11-7-18(8-12-28)27-9-5-4-6-10-27/h13,15,18-19H,3-12,14,24H2,1-2H3,(H,25,30).
What are the key properties of 5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one?
5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one has a molecular weight of 413.57 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 69104666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).