carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride

C13H22ClN4O2+ — CID 22141501

IUPACcarbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride
SMILESCl.[H]/N=C(\N)[NH2+]c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H20N4O2.ClH/c1-13(2,3)19-12(18)16-8-9-4-6-10(7-5-9)17-11(14)15;/h4-7H,8H2,1-3H3,(H,16,18)(H4,14,15,17);1H/p+1
InChIKeyALGJWXWBQMFOPX-UHFFFAOYSA-O
MW301.80 g/mol
LogP1.22
Rot. Bonds3

About carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride

carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride (PubChem CID 22141501) has the molecular formula C13H22ClN4O2+ and a molecular weight of 301.80 g/mol. Its IUPAC name is carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride.

Molecular Properties

Compound Namecarbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride
PubChem CID22141501
Molecular FormulaC13H22ClN4O2+
Molecular Weight301.80 g/mol
Exact Mass301.14
IUPAC Namecarbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride
SMILESCl.[H]/N=C(\N)[NH2+]c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H20N4O2.ClH/c1-13(2,3)19-12(18)16-8-9-4-6-10(7-5-9)17-11(14)15;/h4-7H,8H2,1-3H3,(H,16,18)(H4,14,15,17);1H/p+1
InChIKeyALGJWXWBQMFOPX-UHFFFAOYSA-O
XLogP1.22
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride?
The IUPAC name of carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride (CID 22141501) is carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride.
What is the SMILES notation for carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride?
The canonical SMILES for carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride is Cl.[H]/N=C(\N)[NH2+]c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride?
The InChIKey is ALGJWXWBQMFOPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N4O2.ClH/c1-13(2,3)19-12(18)16-8-9-4-6-10(7-5-9)17-11(14)15;/h4-7H,8H2,1-3H3,(H,16,18)(H4,14,15,17);1H/p+1.
What are the key properties of carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride?
carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride has a molecular weight of 301.80 g/mol, XLogP of 1.22, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]azanium;hydrochloride is sourced from PubChem (CID 22141501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).