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

C24H42N6O2 — CID 140515752

IUPACN-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
SMILESCOC1CCC(C2CNC(NC3CCC(C(=O)NCCCn4ccnc4)CC3)NC2)CC1
InChIInChI=1S/C24H42N6O2/c1-32-22-9-5-18(6-10-22)20-15-27-24(28-16-20)29-21-7-3-19(4-8-21)23(31)26-11-2-13-30-14-12-25-17-30/h12,14,17-22,24,27-29H,2-11,13,15-16H2,1H3,(H,26,31)
InChIKeyOTGPYMPEVDKNLD-UHFFFAOYSA-N
MW446.64 g/mol
LogP1.84
Rot. Bonds9

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

N-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 140515752) has the molecular formula C24H42N6O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID140515752
Molecular FormulaC24H42N6O2
Molecular Weight446.64 g/mol
Exact Mass446.34
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
SMILESCOC1CCC(C2CNC(NC3CCC(C(=O)NCCCn4ccnc4)CC3)NC2)CC1
InChIInChI=1S/C24H42N6O2/c1-32-22-9-5-18(6-10-22)20-15-27-24(28-16-20)29-21-7-3-19(4-8-21)23(31)26-11-2-13-30-14-12-25-17-30/h12,14,17-22,24,27-29H,2-11,13,15-16H2,1H3,(H,26,31)
InChIKeyOTGPYMPEVDKNLD-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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Related Compounds

4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 140516048
N-(2-cyclohexyl-2-hydroxyethyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140515774
N-(4-imidazol-1-ylbutyl)-2-methylpiperidine-4-carboxamide
CID 106739883
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 27026398
1-[2-[4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]ethyl]piperidine-4-carboxamide
CID 140515938
(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716070
(1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide
CID 155918395
1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 35513155
2-(azetidin-3-yl)-N-(4-imidazol-1-ylbutyl)propanamide
CID 116677559
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 3161891

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide (CID 140515752) is N-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide is COC1CCC(C2CNC(NC3CCC(C(=O)NCCCn4ccnc4)CC3)NC2)CC1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is OTGPYMPEVDKNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6O2/c1-32-22-9-5-18(6-10-22)20-15-27-24(28-16-20)29-21-7-3-19(4-8-21)23(31)26-11-2-13-30-14-12-25-17-30/h12,14,17-22,24,27-29H,2-11,13,15-16H2,1H3,(H,26,31).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide?
N-(3-imidazol-1-ylpropyl)-4-[[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)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 140515752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).