benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride

C12H18ClN3O2 — CID 140974987

IUPACbenzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride
SMILESCC(C)/N=C(\N)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C12H17N3O2.ClH/c1-9(2)14-11(13)15-12(16)17-8-10-6-4-3-5-7-10;/h3-7,9H,8H2,1-2H3,(H3,13,14,15,16);1H
InChIKeyZYNWMFYWDRTBMN-UHFFFAOYSA-N
MW271.75 g/mol
LogP2.06
Rot. Bonds3

About benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride

benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride (PubChem CID 140974987) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride
PubChem CID140974987
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Namebenzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride
SMILESCC(C)/N=C(\N)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C12H17N3O2.ClH/c1-9(2)14-11(13)15-12(16)17-8-10-6-4-3-5-7-10;/h3-7,9H,8H2,1-2H3,(H3,13,14,15,16);1H
InChIKeyZYNWMFYWDRTBMN-UHFFFAOYSA-N
XLogP2.06
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride?
The IUPAC name of benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride (CID 140974987) is benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride.
What is the SMILES notation for benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride?
The canonical SMILES for benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride is CC(C)/N=C(\N)NC(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride?
The InChIKey is ZYNWMFYWDRTBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2.ClH/c1-9(2)14-11(13)15-12(16)17-8-10-6-4-3-5-7-10;/h3-7,9H,8H2,1-2H3,(H3,13,14,15,16);1H.
What are the key properties of benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride?
benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride has a molecular weight of 271.75 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(N'-propan-2-ylcarbamimidoyl)carbamate;hydrochloride is sourced from PubChem (CID 140974987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).