ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate

C12H18N4O2 — CID 11064833

IUPACethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate
SMILESCCOC(=O)N/C(=N\C(C)C)Nc1ccccn1
InChIInChI=1S/C12H18N4O2/c1-4-18-12(17)16-11(14-9(2)3)15-10-7-5-6-8-13-10/h5-9H,4H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyXAFIMWCBVSBPPN-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.00
Rot. Bonds3

About ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate

ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate (PubChem CID 11064833) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate.

Molecular Properties

Compound Nameethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate
PubChem CID11064833
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Nameethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate
SMILESCCOC(=O)N/C(=N\C(C)C)Nc1ccccn1
InChIInChI=1S/C12H18N4O2/c1-4-18-12(17)16-11(14-9(2)3)15-10-7-5-6-8-13-10/h5-9H,4H2,1-3H3,(H2,13,14,15,16,17)
InChIKeyXAFIMWCBVSBPPN-UHFFFAOYSA-N
XLogP2.00
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate?
The IUPAC name of ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate (CID 11064833) is ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate.
What is the SMILES notation for ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate?
The canonical SMILES for ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate is CCOC(=O)N/C(=N\C(C)C)Nc1ccccn1.
What is the InChIKey of ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate?
The InChIKey is XAFIMWCBVSBPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-4-18-12(17)16-11(14-9(2)3)15-10-7-5-6-8-13-10/h5-9H,4H2,1-3H3,(H2,13,14,15,16,17).
What are the key properties of ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate?
ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate has a molecular weight of 250.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(N'-propan-2-yl-N-pyridin-2-ylcarbamimidoyl)carbamate is sourced from PubChem (CID 11064833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).