1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea

C17H27N4O+ — CID 122707110

IUPAC1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea
SMILESO=C(NCCC[n+]1cc[nH]c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N4O/c22-16(19-2-1-4-21-5-3-18-12-21)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H2,19,20,22)/p+1
InChIKeyJODLYBRKXRTSIK-UHFFFAOYSA-O
MW303.43 g/mol
LogP1.96
Rot. Bonds5

About 1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea

1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea (PubChem CID 122707110) has the molecular formula C17H27N4O+ and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea
PubChem CID122707110
Molecular FormulaC17H27N4O+
Molecular Weight303.43 g/mol
Exact Mass303.22
IUPAC Name1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea
SMILESO=C(NCCC[n+]1cc[nH]c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N4O/c22-16(19-2-1-4-21-5-3-18-12-21)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H2,19,20,22)/p+1
InChIKeyJODLYBRKXRTSIK-UHFFFAOYSA-O
XLogP1.96
TPSA60.80 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Urea, N-[3-(1H-imidazol-1-yl)propyl]-N'-tricyclo[3.3.1.1(3,7)]dec-1-yl-
CID 5062873
N-(3-imidazol-1-ylpropyl)adamantane-1-carboxamide
CID 2886018
1-(3-fluoroadamantan-1-yl)-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 177933000
N-(1H-imidazol-2-ylmethyl)-N-methyl-N'-(3,3,5,5-tetramethylcyclohexyl)urea
CID 121497010
1-[3-(5-methyl-1H-imidazol-1-yl)propyl]-3-(3-methyladamantan-1-yl)urea
CID 172308165
1-[3-(1H-imidazol-1-yl)propyl]-3-[(adamantan-1-yl)methyl]urea
CID 177932997
1-(adamantan-1-yl)-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 177932998
1-[3-(1H-imidazol-1-yl)propyl]-3-(adamantan-2-yl)urea
CID 177932999
2,3-bis(1-adamantyl)-1H-imidazol-3-ium
CID 67173235
N-[2-(adamantan-1-yl)ethyl]-1h-imidazole-1-carboxamide
CID 154585198
3-(1-adamantylcarbamoylamino)-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]propanamide
CID 56413108
N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]adamantan-1-amine
CID 99833620

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea (CID 122707110) is 1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea is O=C(NCCC[n+]1cc[nH]c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea?
The InChIKey is JODLYBRKXRTSIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N4O/c22-16(19-2-1-4-21-5-3-18-12-21)20-17-9-13-6-14(10-17)8-15(7-13)11-17/h3,5,12-15H,1-2,4,6-11H2,(H2,19,20,22)/p+1.
What are the key properties of 1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea?
1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea has a molecular weight of 303.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-(1H-imidazol-3-ium-3-yl)propyl]urea is sourced from PubChem (CID 122707110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).