tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate

C19H33N5O2 — CID 10248165

IUPACtert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CCCCc1cnc[nH]1)NC1CCCCC1
InChIInChI=1S/C19H33N5O2/c1-19(2,3)26-18(25)24-17(23-15-9-5-4-6-10-15)21-12-8-7-11-16-13-20-14-22-16/h13-15H,4-12H2,1-3H3,(H,20,22)(H2,21,23,24,25)
InChIKeyYDOXMYJHEPXGAG-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.54
Rot. Bonds6

About tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate

tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate (PubChem CID 10248165) has the molecular formula C19H33N5O2 and a molecular weight of 363.51 g/mol. Its IUPAC name is tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate
PubChem CID10248165
Molecular FormulaC19H33N5O2
Molecular Weight363.51 g/mol
Exact Mass363.26
IUPAC Nametert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N\CCCCc1cnc[nH]1)NC1CCCCC1
InChIInChI=1S/C19H33N5O2/c1-19(2,3)26-18(25)24-17(23-15-9-5-4-6-10-15)21-12-8-7-11-16-13-20-14-22-16/h13-15H,4-12H2,1-3H3,(H,20,22)(H2,21,23,24,25)
InChIKeyYDOXMYJHEPXGAG-UHFFFAOYSA-N
XLogP3.54
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.54
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate (CID 10248165) is tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N\CCCCc1cnc[nH]1)NC1CCCCC1.
What is the InChIKey of tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate?
The InChIKey is YDOXMYJHEPXGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2/c1-19(2,3)26-18(25)24-17(23-15-9-5-4-6-10-15)21-12-8-7-11-16-13-20-14-22-16/h13-15H,4-12H2,1-3H3,(H,20,22)(H2,21,23,24,25).
What are the key properties of tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate?
tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate has a molecular weight of 363.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-cyclohexyl-N'-[4-(1H-imidazol-5-yl)butyl]carbamimidoyl]carbamate is sourced from PubChem (CID 10248165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).