N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide

C18H28N4O — CID 56717781

IUPACN-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide
SMILESCN(CC1=CCCN(Cc2cnc[nH]2)C1)C(=O)C1CCCCC1
InChIInChI=1S/C18H28N4O/c1-21(18(23)16-7-3-2-4-8-16)11-15-6-5-9-22(12-15)13-17-10-19-14-20-17/h6,10,14,16H,2-5,7-9,11-13H2,1H3,(H,19,20)
InChIKeyYRTQEUUCBOFVOR-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.58
Rot. Bonds5

About N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide

N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide (PubChem CID 56717781) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide
PubChem CID56717781
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC NameN-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide
SMILESCN(CC1=CCCN(Cc2cnc[nH]2)C1)C(=O)C1CCCCC1
InChIInChI=1S/C18H28N4O/c1-21(18(23)16-7-3-2-4-8-16)11-15-6-5-9-22(12-15)13-17-10-19-14-20-17/h6,10,14,16H,2-5,7-9,11-13H2,1H3,(H,19,20)
InChIKeyYRTQEUUCBOFVOR-UHFFFAOYSA-N
XLogP2.58
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide?
The IUPAC name of N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide (CID 56717781) is N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide.
What is the SMILES notation for N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide?
The canonical SMILES for N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide is CN(CC1=CCCN(Cc2cnc[nH]2)C1)C(=O)C1CCCCC1.
What is the InChIKey of N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide?
The InChIKey is YRTQEUUCBOFVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-21(18(23)16-7-3-2-4-8-16)11-15-6-5-9-22(12-15)13-17-10-19-14-20-17/h6,10,14,16H,2-5,7-9,11-13H2,1H3,(H,19,20).
What are the key properties of N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide?
N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide has a molecular weight of 316.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-5-yl]methyl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 56717781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).