N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid

C15H26N4O3 — CID 154911064

IUPACN-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid
SMILESCCn1cncc1CNC(=O)N1CCCCCCC1.O=CO
InChIInChI=1S/C14H24N4O.CH2O2/c1-2-17-12-15-10-13(17)11-16-14(19)18-8-6-4-3-5-7-9-18;2-1-3/h10,12H,2-9,11H2,1H3,(H,16,19);1H,(H,2,3)
InChIKeyLLQZQKGSSZBQDS-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.08
Rot. Bonds3

About N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid

N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid (PubChem CID 154911064) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid
PubChem CID154911064
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC NameN-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid
SMILESCCn1cncc1CNC(=O)N1CCCCCCC1.O=CO
InChIInChI=1S/C14H24N4O.CH2O2/c1-2-17-12-15-10-13(17)11-16-14(19)18-8-6-4-3-5-7-9-18;2-1-3/h10,12H,2-9,11H2,1H3,(H,16,19);1H,(H,2,3)
InChIKeyLLQZQKGSSZBQDS-UHFFFAOYSA-N
XLogP2.08
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide
CID 122569446
(3S)-N-[(3-ethylimidazol-4-yl)methyl]-3-hydroxypiperidine-1-carboxamide
CID 125445470
(3S)-3-(1,3-benzoxazol-2-yl)-N-[(3-ethylimidazol-4-yl)methyl]piperidine-1-carboxamide
CID 125444704
[6-[(3-ethylimidazol-4-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 134710262
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[(3-ethylimidazol-4-yl)methyl]acetamide
CID 166614544
1-piperidin-1-yl-2-[(3-propylimidazol-4-yl)methylamino]propan-1-one
CID 66130168
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]azepane-1-carboxamide
CID 106370575
3-[(3-ethylimidazol-4-yl)methylamino]-N-propylpropanamide
CID 66135289
N-[(3-ethylimidazol-4-yl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 66133411
(3S)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
CID 125442586
N-[(5-methyl-1,3-oxazol-2-yl)methyl]azepane-1-carboxamide
CID 106370608
(2R)-2-(3,5-dimethylpyrazol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]propanamide
CID 124849946

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid?
The IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid (CID 154911064) is N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid.
What is the SMILES notation for N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid?
The canonical SMILES for N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid is CCn1cncc1CNC(=O)N1CCCCCCC1.O=CO.
What is the InChIKey of N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid?
The InChIKey is LLQZQKGSSZBQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O.CH2O2/c1-2-17-12-15-10-13(17)11-16-14(19)18-8-6-4-3-5-7-9-18;2-1-3/h10,12H,2-9,11H2,1H3,(H,16,19);1H,(H,2,3).
What are the key properties of N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid?
N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid has a molecular weight of 310.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylimidazol-4-yl)methyl]azocane-1-carboxamide;formic acid is sourced from PubChem (CID 154911064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).