tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate

C26H33FN6O2 — CID 173249893

IUPACtert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCCc1cnc[nH]1)CCC(c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C26H33FN6O2/c1-26(2,3)35-25(34)32-24(28)33(15-6-7-21-17-29-18-31-21)16-13-22(23-8-4-5-14-30-23)19-9-11-20(27)12-10-19/h4-5,8-12,14,17-18,22H,6-7,13,15-16H2,1-3H3,(H,29,31)(H2,28,32,34)
InChIKeyMELDDJQDPIPXRS-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.86
Rot. Bonds9

About tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate

tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate (PubChem CID 173249893) has the molecular formula C26H33FN6O2 and a molecular weight of 480.59 g/mol. Its IUPAC name is tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
PubChem CID173249893
Molecular FormulaC26H33FN6O2
Molecular Weight480.59 g/mol
Exact Mass480.26
IUPAC Nametert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCCc1cnc[nH]1)CCC(c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C26H33FN6O2/c1-26(2,3)35-25(34)32-24(28)33(15-6-7-21-17-29-18-31-21)16-13-22(23-8-4-5-14-30-23)19-9-11-20(27)12-10-19/h4-5,8-12,14,17-18,22H,6-7,13,15-16H2,1-3H3,(H,29,31)(H2,28,32,34)
InChIKeyMELDDJQDPIPXRS-UHFFFAOYSA-N
XLogP4.86
TPSA106.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate (CID 173249893) is tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCCc1cnc[nH]1)CCC(c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The InChIKey is MELDDJQDPIPXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O2/c1-26(2,3)35-25(34)32-24(28)33(15-6-7-21-17-29-18-31-21)16-13-22(23-8-4-5-14-30-23)19-9-11-20(27)12-10-19/h4-5,8-12,14,17-18,22H,6-7,13,15-16H2,1-3H3,(H,29,31)(H2,28,32,34).
What are the key properties of tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate has a molecular weight of 480.59 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate is sourced from PubChem (CID 173249893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).