N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide

C33H37N5O — CID 25150613

IUPACN-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide
SMILESN/C(=N\CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)C1CCCCC1
InChIInChI=1S/C33H37N5O/c34-32(37-31(39)26-14-5-1-6-15-26)35-23-13-22-30-24-38(25-36-30)33(27-16-7-2-8-17-27,28-18-9-3-10-19-28)29-20-11-4-12-21-29/h2-4,7-12,16-21,24-26H,1,5-6,13-15,22-23H2,(H3,34,35,37,39)
InChIKeyXFGQYCCCLRMHPO-UHFFFAOYSA-N
MW519.69 g/mol
LogP5.67
Rot. Bonds9

About N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide

N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide (PubChem CID 25150613) has the molecular formula C33H37N5O and a molecular weight of 519.69 g/mol. Its IUPAC name is N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide
PubChem CID25150613
Molecular FormulaC33H37N5O
Molecular Weight519.69 g/mol
Exact Mass519.30
IUPAC NameN-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide
SMILESN/C(=N\CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)C1CCCCC1
InChIInChI=1S/C33H37N5O/c34-32(37-31(39)26-14-5-1-6-15-26)35-23-13-22-30-24-38(25-36-30)33(27-16-7-2-8-17-27,28-18-9-3-10-19-28)29-20-11-4-12-21-29/h2-4,7-12,16-21,24-26H,1,5-6,13-15,22-23H2,(H3,34,35,37,39)
InChIKeyXFGQYCCCLRMHPO-UHFFFAOYSA-N
XLogP5.67
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide?
The IUPAC name of N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide (CID 25150613) is N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide?
The canonical SMILES for N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide is N/C(=N\CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)C1CCCCC1.
What is the InChIKey of N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide?
The InChIKey is XFGQYCCCLRMHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O/c34-32(37-31(39)26-14-5-1-6-15-26)35-23-13-22-30-24-38(25-36-30)33(27-16-7-2-8-17-27,28-18-9-3-10-19-28)29-20-11-4-12-21-29/h2-4,7-12,16-21,24-26H,1,5-6,13-15,22-23H2,(H3,34,35,37,39).
What are the key properties of N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide?
N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide has a molecular weight of 519.69 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]cyclohexanecarboxamide is sourced from PubChem (CID 25150613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).