tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate

C23H30N4O2 — CID 111456531

IUPACtert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
SMILESCc1cc(C/N=C(\N)Nc2ccccc2)ccc1N(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C23H30N4O2/c1-16-14-17(15-25-21(24)26-18-8-6-5-7-9-18)10-13-20(16)27(19-11-12-19)22(28)29-23(2,3)4/h5-10,13-14,19H,11-12,15H2,1-4H3,(H3,24,25,26)
InChIKeyNUJXUPBOWORZPC-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.83
Rot. Bonds5

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

tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate (PubChem CID 111456531) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
PubChem CID111456531
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Nametert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
SMILESCc1cc(C/N=C(\N)Nc2ccccc2)ccc1N(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C23H30N4O2/c1-16-14-17(15-25-21(24)26-18-8-6-5-7-9-18)10-13-20(16)27(19-11-12-19)22(28)29-23(2,3)4/h5-10,13-14,19H,11-12,15H2,1-4H3,(H3,24,25,26)
InChIKeyNUJXUPBOWORZPC-UHFFFAOYSA-N
XLogP4.83
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.83
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

tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide
CID 111818455
tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
CID 111818442
tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
CID 111818436
tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide
CID 111818435
tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide
CID 111771179
tert-butyl N-cyclopropyl-N-[4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methylphenyl]carbamate;hydroiodide
CID 111456538
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111118023
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
CID 111464797
2-benzyl-1-phenylguanidine
CID 12910062
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 110926046
2-[(2-methylcyclopropyl)methyl]-1-phenylguanidine
CID 115600996

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate (CID 111456531) is tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate is Cc1cc(C/N=C(\N)Nc2ccccc2)ccc1N(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate?
The InChIKey is NUJXUPBOWORZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16-14-17(15-25-21(24)26-18-8-6-5-7-9-18)10-13-20(16)27(19-11-12-19)22(28)29-23(2,3)4/h5-10,13-14,19H,11-12,15H2,1-4H3,(H3,24,25,26).
What are the key properties of tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate?
tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate has a molecular weight of 394.52 g/mol, XLogP of 4.83, 5 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(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 111456531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).