1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea

C21H30N4O — CID 142030607

IUPAC1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea
SMILESC=C(C)C1(C)C=CC=C(C(C)(C)NC(=O)NCCCn2ccnc2)C=C1
InChIInChI=1S/C21H30N4O/c1-17(2)21(5)10-6-8-18(9-11-21)20(3,4)24-19(26)23-12-7-14-25-15-13-22-16-25/h6,8-11,13,15-16H,1,7,12,14H2,2-5H3,(H2,23,24,26)
InChIKeyCWMGCKYKXLNBJJ-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.99
Rot. Bonds7

About 1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea

1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea (PubChem CID 142030607) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea
PubChem CID142030607
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea
SMILESC=C(C)C1(C)C=CC=C(C(C)(C)NC(=O)NCCCn2ccnc2)C=C1
InChIInChI=1S/C21H30N4O/c1-17(2)21(5)10-6-8-18(9-11-21)20(3,4)24-19(26)23-12-7-14-25-15-13-22-16-25/h6,8-11,13,15-16H,1,7,12,14H2,2-5H3,(H2,23,24,26)
InChIKeyCWMGCKYKXLNBJJ-UHFFFAOYSA-N
XLogP3.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea (CID 142030607) is 1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea is C=C(C)C1(C)C=CC=C(C(C)(C)NC(=O)NCCCn2ccnc2)C=C1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea?
The InChIKey is CWMGCKYKXLNBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-17(2)21(5)10-6-8-18(9-11-21)20(3,4)24-19(26)23-12-7-14-25-15-13-22-16-25/h6,8-11,13,15-16H,1,7,12,14H2,2-5H3,(H2,23,24,26).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea?
1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea has a molecular weight of 354.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-[2-(5-methyl-5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)propan-2-yl]urea is sourced from PubChem (CID 142030607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).