tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide

C22H35IN4O2 — CID 111818455

IUPACtert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide
SMILESCc1cc(C/N=C(\N)NCC2CCC2)ccc1N(C(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C22H34N4O2.HI/c1-15-12-17(14-25-20(23)24-13-16-6-5-7-16)8-11-19(15)26(18-9-10-18)21(27)28-22(2,3)4;/h8,11-12,16,18H,5-7,9-10,13-14H2,1-4H3,(H3,23,24,25);1H
InChIKeySBBCKEXULUMDEE-UHFFFAOYSA-N
MW514.45 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide

tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide (PubChem CID 111818455) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide
PubChem CID111818455
Molecular FormulaC22H35IN4O2
Molecular Weight514.45 g/mol
Exact Mass514.18
IUPAC Nametert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide
SMILESCc1cc(C/N=C(\N)NCC2CCC2)ccc1N(C(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C22H34N4O2.HI/c1-15-12-17(14-25-20(23)24-13-16-6-5-7-16)8-11-19(15)26(18-9-10-18)21(27)28-22(2,3)4;/h8,11-12,16,18H,5-7,9-10,13-14H2,1-4H3,(H3,23,24,25);1H
InChIKeySBBCKEXULUMDEE-UHFFFAOYSA-N
XLogP4.72
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.72
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide (CID 111818455) is tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide is Cc1cc(C/N=C(\N)NCC2CCC2)ccc1N(C(=O)OC(C)(C)C)C1CC1.I.
What is the InChIKey of tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide?
The InChIKey is SBBCKEXULUMDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-15-12-17(14-25-20(23)24-13-16-6-5-7-16)8-11-19(15)26(18-9-10-18)21(27)28-22(2,3)4;/h8,11-12,16,18H,5-7,9-10,13-14H2,1-4H3,(H3,23,24,25);1H.
What are the key properties of tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide?
tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide is sourced from PubChem (CID 111818455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).