N-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide

C24H42N6O2 — CID 140515959

IUPACN-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
SMILESCOC1CCC(C2CNC(NC3CCCC(C(=O)NCCCn4ccnc4)C3)NC2)CC1
InChIInChI=1S/C24H42N6O2/c1-32-22-8-6-18(7-9-22)20-15-27-24(28-16-20)29-21-5-2-4-19(14-21)23(31)26-10-3-12-30-13-11-25-17-30/h11,13,17-22,24,27-29H,2-10,12,14-16H2,1H3,(H,26,31)
InChIKeyBJJGXTGSFPPOJM-UHFFFAOYSA-N
MW446.64 g/mol
LogP1.84
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide

N-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 140515959) has the molecular formula C24H42N6O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID140515959
Molecular FormulaC24H42N6O2
Molecular Weight446.64 g/mol
Exact Mass446.34
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
SMILESCOC1CCC(C2CNC(NC3CCCC(C(=O)NCCCn4ccnc4)C3)NC2)CC1
InChIInChI=1S/C24H42N6O2/c1-32-22-8-6-18(7-9-22)20-15-27-24(28-16-20)29-21-5-2-4-19(14-21)23(31)26-10-3-12-30-13-11-25-17-30/h11,13,17-22,24,27-29H,2-10,12,14-16H2,1H3,(H,26,31)
InChIKeyBJJGXTGSFPPOJM-UHFFFAOYSA-N
XLogP1.84
TPSA92.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide (CID 140515959) is N-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide is COC1CCC(C2CNC(NC3CCCC(C(=O)NCCCn4ccnc4)C3)NC2)CC1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is BJJGXTGSFPPOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O2/c1-32-22-8-6-18(7-9-22)20-15-27-24(28-16-20)29-21-5-2-4-19(14-21)23(31)26-10-3-12-30-13-11-25-17-30/h11,13,17-22,24,27-29H,2-10,12,14-16H2,1H3,(H,26,31).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide?
N-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 446.64 g/mol, XLogP of 1.84, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 140515959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).