N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide

C16H26N4O — CID 50976062

IUPACN-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide
SMILESCC(=O)N(CC1=CCN(Cc2cnc[nH]2)CC1)CC(C)C
InChIInChI=1S/C16H26N4O/c1-13(2)9-20(14(3)21)10-15-4-6-19(7-5-15)11-16-8-17-12-18-16/h4,8,12-13H,5-7,9-11H2,1-3H3,(H,17,18)
InChIKeyXQXSMEINPDMPOQ-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.05
Rot. Bonds6

About N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide

N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide (PubChem CID 50976062) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide
PubChem CID50976062
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC NameN-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide
SMILESCC(=O)N(CC1=CCN(Cc2cnc[nH]2)CC1)CC(C)C
InChIInChI=1S/C16H26N4O/c1-13(2)9-20(14(3)21)10-15-4-6-19(7-5-15)11-16-8-17-12-18-16/h4,8,12-13H,5-7,9-11H2,1-3H3,(H,17,18)
InChIKeyXQXSMEINPDMPOQ-UHFFFAOYSA-N
XLogP2.05
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.05
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-4-yl]methyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide (CID 50976062) is N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide is CC(=O)N(CC1=CCN(Cc2cnc[nH]2)CC1)CC(C)C.
What is the InChIKey of N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide?
The InChIKey is XQXSMEINPDMPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-13(2)9-20(14(3)21)10-15-4-6-19(7-5-15)11-16-8-17-12-18-16/h4,8,12-13H,5-7,9-11H2,1-3H3,(H,17,18).
What are the key properties of N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide?
N-[[1-(1H-imidazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]methyl]-N-(2-methylpropyl)acetamide has a molecular weight of 290.41 g/mol, XLogP of 2.05, 6 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-4-yl]methyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 50976062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).