1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea

C19H30N4O — CID 178064413

IUPAC1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCc1cncn1CCCNC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30N4O/c1-14-11-20-13-23(14)4-2-3-21-18(24)22-12-19-8-15-5-16(9-19)7-17(6-15)10-19/h11,13,15-17H,2-10,12H2,1H3,(H2,21,22,24)
InChIKeyHIZOGAHEOJJGQB-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.10
Rot. Bonds6

About 1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 178064413) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID178064413
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCc1cncn1CCCNC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30N4O/c1-14-11-20-13-23(14)4-2-3-21-18(24)22-12-19-8-15-5-16(9-19)7-17(6-15)10-19/h11,13,15-17H,2-10,12H2,1H3,(H2,21,22,24)
InChIKeyHIZOGAHEOJJGQB-UHFFFAOYSA-N
XLogP3.10
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 178064413) is 1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is Cc1cncn1CCCNC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is HIZOGAHEOJJGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-14-11-20-13-23(14)4-2-3-21-18(24)22-12-19-8-15-5-16(9-19)7-17(6-15)10-19/h11,13,15-17H,2-10,12H2,1H3,(H2,21,22,24).
What are the key properties of 1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 330.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 178064413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).