2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide

C29H43N7O — CID 154553888

IUPAC2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide
SMILES[H]/N=C(\N)CN(Cc1ccc(C(=O)N2CCC3(CCN(CC4CCCCC4)CC3)C2)cc1)Cc1ncc[nH]1
InChIInChI=1S/C29H43N7O/c30-26(31)20-35(21-27-32-13-14-33-27)19-24-6-8-25(9-7-24)28(37)36-17-12-29(22-36)10-15-34(16-11-29)18-23-4-2-1-3-5-23/h6-9,13-14,23H,1-5,10-12,15-22H2,(H3,30,31)(H,32,33)
InChIKeyBPFLLZJXOWQWQB-UHFFFAOYSA-N
MW505.71 g/mol
LogP3.86
Rot. Bonds9

About 2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide

2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide (PubChem CID 154553888) has the molecular formula C29H43N7O and a molecular weight of 505.71 g/mol. Its IUPAC name is 2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide.

Molecular Properties

Compound Name2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide
PubChem CID154553888
Molecular FormulaC29H43N7O
Molecular Weight505.71 g/mol
Exact Mass505.35
IUPAC Name2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide
SMILES[H]/N=C(\N)CN(Cc1ccc(C(=O)N2CCC3(CCN(CC4CCCCC4)CC3)C2)cc1)Cc1ncc[nH]1
InChIInChI=1S/C29H43N7O/c30-26(31)20-35(21-27-32-13-14-33-27)19-24-6-8-25(9-7-24)28(37)36-17-12-29(22-36)10-15-34(16-11-29)18-23-4-2-1-3-5-23/h6-9,13-14,23H,1-5,10-12,15-22H2,(H3,30,31)(H,32,33)
InChIKeyBPFLLZJXOWQWQB-UHFFFAOYSA-N
XLogP3.86
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 58300408
3-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(2-hydroxyethyl)amino]methyl]-4-(1H-imidazol-2-yl)butanimidamide
CID 89257219
[4-[[1H-imidazol-2-ylmethyl-[[1-(2-methylpropyl)imidazol-2-yl]methyl]amino]methyl]phenyl]-(8-pentan-3-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 23649225
[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]-[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 158739515
N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-1-phenylmethanamine
CID 67501761
[2-(dimethylamino)-2-oxoethyl] 3-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]propanoate
CID 68963080
3-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)-N,N-bis(1H-imidazol-2-ylmethyl)propanamide
CID 67163615
[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone
CID 67501976
ethyl 2-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl]-8-(2-methylpropyl)-2,8-diazaspiro[4.5]decane-3-carboxylate
CID 67284896
3-[4-[bis(1H-imidazol-2-ylmethyl)amino]piperidin-1-yl]-1-(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
CID 23649256
N-(2-amino-2-iminoethyl)-N-[[4-[[2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide
CID 89247153
[4-(aminomethyl)phenyl]-(2-azaspiro[4.5]decan-2-yl)methanone
CID 119335964

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide?
The IUPAC name of 2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide (CID 154553888) is 2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide.
What is the SMILES notation for 2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide?
The canonical SMILES for 2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide is [H]/N=C(\N)CN(Cc1ccc(C(=O)N2CCC3(CCN(CC4CCCCC4)CC3)C2)cc1)Cc1ncc[nH]1.
What is the InChIKey of 2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide?
The InChIKey is BPFLLZJXOWQWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O/c30-26(31)20-35(21-27-32-13-14-33-27)19-24-6-8-25(9-7-24)28(37)36-17-12-29(22-36)10-15-34(16-11-29)18-23-4-2-1-3-5-23/h6-9,13-14,23H,1-5,10-12,15-22H2,(H3,30,31)(H,32,33).
What are the key properties of 2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide?
2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide has a molecular weight of 505.71 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]ethanimidamide is sourced from PubChem (CID 154553888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).