1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

C20H32N4O — CID 178064420

IUPAC1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCc1cncn1CCCNC(=O)NCCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H32N4O/c1-14-12-21-13-24(14)6-2-4-22-20(25)23-5-3-19-17-8-15-7-16(10-17)11-18(19)9-15/h12-13,15-19H,2-11H2,1H3,(H2,22,23,25)
InChIKeyJUBDGQZGZDXNHH-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.34
Rot. Bonds7

About 1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 178064420) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID178064420
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCc1cncn1CCCNC(=O)NCCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H32N4O/c1-14-12-21-13-24(14)6-2-4-22-20(25)23-5-3-19-17-8-15-7-16(10-17)11-18(19)9-15/h12-13,15-19H,2-11H2,1H3,(H2,22,23,25)
InChIKeyJUBDGQZGZDXNHH-UHFFFAOYSA-N
XLogP3.34
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
1-(3-fluoroadamantan-1-yl)-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 177933000
1-(5-fluoroadamantan-2-yl)-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 178064411
1-(1-fluoroadamantan-2-yl)-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 178064418
N-1-adamantyl-N'-[2-(1H-imidazol-4-yl)ethyl]urea
CID 6458997
1-(3-ethyladamantan-1-yl)-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 172308163
1-[2-(adamantan-1-yl)ethyl]-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 172308164
1-[3-(5-methyl-1H-imidazol-1-yl)propyl]-3-(3-methyladamantan-1-yl)urea
CID 172308165
1-(3-chloroadamantan-1-yl)-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 172308166
1-(noradamantan-3-yl)-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 172308170
1-(3,5-dimethyladamantan-1-yl)-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 172308173
1-(adamantan-1-yl)-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 177932998

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 178064420) is 1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is Cc1cncn1CCCNC(=O)NCCC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is JUBDGQZGZDXNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-14-12-21-13-24(14)6-2-4-22-20(25)23-5-3-19-17-8-15-7-16(10-17)11-18(19)9-15/h12-13,15-19H,2-11H2,1H3,(H2,22,23,25).
What are the key properties of 1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 344.50 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-adamantyl)ethyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 178064420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).