1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea

C22H34N4O — CID 178064409

IUPAC1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea
SMILESCc1cncn1CCCNC(=O)NC12CC3(C)C4(C)CC1CC4(C)C3(C)C2
InChIInChI=1S/C22H34N4O/c1-15-11-23-14-26(15)8-6-7-24-17(27)25-22-12-20(4)18(2)9-16(22)10-19(18,3)21(20,5)13-22/h11,14,16H,6-10,12-13H2,1-5H3,(H2,24,25,27)
InChIKeyNFYBXPHVKPUGAH-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.88
Rot. Bonds5

About 1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea

1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea (PubChem CID 178064409) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea.

Molecular Properties

Compound Name1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea
PubChem CID178064409
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea
SMILESCc1cncn1CCCNC(=O)NC12CC3(C)C4(C)CC1CC4(C)C3(C)C2
InChIInChI=1S/C22H34N4O/c1-15-11-23-14-26(15)8-6-7-24-17(27)25-22-12-20(4)18(2)9-16(22)10-19(18,3)21(20,5)13-22/h11,14,16H,6-10,12-13H2,1-5H3,(H2,24,25,27)
InChIKeyNFYBXPHVKPUGAH-UHFFFAOYSA-N
XLogP3.88
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.88
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

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-(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-[3-(5-methyl-1H-imidazol-1-yl)propyl]-3-[(3,4,8,9-tetramethyltetracyclo[4.4.0.03,9.04,8]decan-1-yl)methyl]urea
CID 178064414
1-[1-(adamantan-1-yl)ethyl]-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 178064415
1-[2-(adamantan-2-yl)ethyl]-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 178064420
1-[(noradamantan-3-yl)methyl]-3-[3-(5-methyl-1H-imidazol-1-yl)propyl]urea
CID 178515571
1-[(2R,5R)-3-ethyl-5-fluoro-7-methyl-2-bicyclo[3.3.1]nonanyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 172308169
1-[(2R,5R)-3-ethyl-5-fluoro-7-methyl-2-bicyclo[3.3.1]nonanyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea;molecular hydrogen
CID 172308168
1-[3-(5-Methylimidazol-1-yl)propyl]-3-(2-tricyclo[3.3.1.03,7]nonanylmethyl)urea
CID 178064412

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea?
The IUPAC name of 1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea (CID 178064409) is 1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea.
What is the SMILES notation for 1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea?
The canonical SMILES for 1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea is Cc1cncn1CCCNC(=O)NC12CC3(C)C4(C)CC1CC4(C)C3(C)C2.
What is the InChIKey of 1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea?
The InChIKey is NFYBXPHVKPUGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-15-11-23-14-26(15)8-6-7-24-17(27)25-22-12-20(4)18(2)9-16(22)10-19(18,3)21(20,5)13-22/h11,14,16H,6-10,12-13H2,1-5H3,(H2,24,25,27).
What are the key properties of 1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea?
1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea has a molecular weight of 370.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methylimidazol-1-yl)propyl]-3-(3,4,8,9-tetramethyl-1-tetracyclo[4.4.0.03,9.04,8]decanyl)urea is sourced from PubChem (CID 178064409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).