ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate

C24H28F2N6O2 — CID 54545235

IUPACethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(F)c(F)c1)c1ccccn1
InChIInChI=1S/C24H28F2N6O2/c1-2-34-24(33)32-23(29-12-5-6-18-15-27-16-31-18)30-13-10-19(22-7-3-4-11-28-22)17-8-9-20(25)21(26)14-17/h3-4,7-9,11,14-16,19H,2,5-6,10,12-13H2,1H3,(H,27,31)(H2,29,30,32,33)
InChIKeyZGBKBADMQVRMGZ-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.93
Rot. Bonds10

About ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate

ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate (PubChem CID 54545235) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
PubChem CID54545235
Molecular FormulaC24H28F2N6O2
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Nameethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(F)c(F)c1)c1ccccn1
InChIInChI=1S/C24H28F2N6O2/c1-2-34-24(33)32-23(29-12-5-6-18-15-27-16-31-18)30-13-10-19(22-7-3-4-11-28-22)17-8-9-20(25)21(26)14-17/h3-4,7-9,11,14-16,19H,2,5-6,10,12-13H2,1H3,(H,27,31)(H2,29,30,32,33)
InChIKeyZGBKBADMQVRMGZ-UHFFFAOYSA-N
XLogP3.93
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate (CID 54545235) is ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate is CCOC(=O)N/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(F)c(F)c1)c1ccccn1.
What is the InChIKey of ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The InChIKey is ZGBKBADMQVRMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c1-2-34-24(33)32-23(29-12-5-6-18-15-27-16-31-18)30-13-10-19(22-7-3-4-11-28-22)17-8-9-20(25)21(26)14-17/h3-4,7-9,11,14-16,19H,2,5-6,10,12-13H2,1H3,(H,27,31)(H2,29,30,32,33).
What are the key properties of ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate has a molecular weight of 470.52 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate is sourced from PubChem (CID 54545235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).