N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

C21H31N5O — CID 56911145

IUPACN-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCc1ccc2[nH]c(CCCNC(=O)C3CC4(CCNCC4)CN3)nc2c1C
InChIInChI=1S/C21H31N5O/c1-14-5-6-16-19(15(14)2)26-18(25-16)4-3-9-23-20(27)17-12-21(13-24-17)7-10-22-11-8-21/h5-6,17,22,24H,3-4,7-13H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyBEPZBSSRHJTEIL-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.96
Rot. Bonds5

About N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 56911145) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID56911145
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC NameN-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCc1ccc2[nH]c(CCCNC(=O)C3CC4(CCNCC4)CN3)nc2c1C
InChIInChI=1S/C21H31N5O/c1-14-5-6-16-19(15(14)2)26-18(25-16)4-3-9-23-20(27)17-12-21(13-24-17)7-10-22-11-8-21/h5-6,17,22,24H,3-4,7-13H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyBEPZBSSRHJTEIL-UHFFFAOYSA-N
XLogP1.96
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide (CID 56911145) is N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide is Cc1ccc2[nH]c(CCCNC(=O)C3CC4(CCNCC4)CN3)nc2c1C.
What is the InChIKey of N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is BEPZBSSRHJTEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-14-5-6-16-19(15(14)2)26-18(25-16)4-3-9-23-20(27)17-12-21(13-24-17)7-10-22-11-8-21/h5-6,17,22,24H,3-4,7-13H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide?
N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 56911145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).