N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide

C13H22N3O+ — CID 3425822

IUPACN-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide
SMILESO=C(NCCC[NH+]1C=CN=C1)C1CCCCC1
InChIInChI=1S/C13H21N3O/c17-13(12-5-2-1-3-6-12)15-7-4-9-16-10-8-14-11-16/h8,10-12H,1-7,9H2,(H,15,17)/p+1
InChIKeyAMJKGVRJRNQSOH-UHFFFAOYSA-O
MW236.34 g/mol
LogP0.47
Rot. Bonds5

About N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide

N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide (PubChem CID 3425822) has the molecular formula C13H22N3O+ and a molecular weight of 236.34 g/mol. Its IUPAC name is N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide
PubChem CID3425822
Molecular FormulaC13H22N3O+
Molecular Weight236.34 g/mol
Exact Mass236.18
IUPAC NameN-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide
SMILESO=C(NCCC[NH+]1C=CN=C1)C1CCCCC1
InChIInChI=1S/C13H21N3O/c17-13(12-5-2-1-3-6-12)15-7-4-9-16-10-8-14-11-16/h8,10-12H,1-7,9H2,(H,15,17)/p+1
InChIKeyAMJKGVRJRNQSOH-UHFFFAOYSA-O
XLogP0.47
TPSA45.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)cyclohexanecarboxamide
CID 24699018
N-[12-(cyclohexylamino)dodecyl]cyclopentanecarboxamide
CID 146474949
N-[12-(cycloheptylamino)dodecyl]cyclohexanecarboxamide
CID 166816734
N-(3-hydroxypropyl)cyclopentanecarboxamide
CID 43392689
N-(3-bromopropyl)cyclopentanecarboxamide
CID 43133630
N-(4-iodobutyl)cyclooctanecarboxamide
CID 106846142
N-(4-hydroxybutyl)cyclopentanecarboxamide
CID 106843693
N-(2-cyclohexyloxyethyl)cyclohexanecarboxamide
CID 140689700
N-(6-hydroxyhexyl)cyclopentanecarboxamide
CID 70973936
N-[3-(cyclopentylamino)propyl]cyclobutanecarboxamide;hydrochloride
CID 115676200
N-(3-cyanopropyl)cyclohexanecarboxamide
CID 62666827
7-(cyclooctanecarbonylamino)heptanoic acid
CID 65019467

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide (CID 3425822) is N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide is O=C(NCCC[NH+]1C=CN=C1)C1CCCCC1.
What is the InChIKey of N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide?
The InChIKey is AMJKGVRJRNQSOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21N3O/c17-13(12-5-2-1-3-6-12)15-7-4-9-16-10-8-14-11-16/h8,10-12H,1-7,9H2,(H,15,17)/p+1.
What are the key properties of N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide?
N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide has a molecular weight of 236.34 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-1-ium-1-yl)propyl]cyclohexanecarboxamide is sourced from PubChem (CID 3425822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).