tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate

C19H32N4O2 — CID 111757923

IUPACtert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(C/N=C(\N)Nc1cccc(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N4O2/c1-7-19(8-2,23-17(24)25-18(4,5)6)13-21-16(20)22-15-11-9-10-14(3)12-15/h9-12H,7-8,13H2,1-6H3,(H,23,24)(H3,20,21,22)
InChIKeyYGERLCALJJGZEI-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.81
Rot. Bonds6

About tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate

tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate (PubChem CID 111757923) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate
PubChem CID111757923
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Nametert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(C/N=C(\N)Nc1cccc(C)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N4O2/c1-7-19(8-2,23-17(24)25-18(4,5)6)13-21-16(20)22-15-11-9-10-14(3)12-15/h9-12H,7-8,13H2,1-6H3,(H,23,24)(H3,20,21,22)
InChIKeyYGERLCALJJGZEI-UHFFFAOYSA-N
XLogP3.81
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.81
H-Bond Donors ≤ 53
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-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
CID 111816182
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
tert-butyl N-[1-[[amino-(4-ethylanilino)methylidene]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111757740
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808773
1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
CID 111911361
tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111498068
2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111095325
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111819927
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate (CID 111757923) is tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate is CCC(CC)(C/N=C(\N)Nc1cccc(C)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate?
The InChIKey is YGERLCALJJGZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-7-19(8-2,23-17(24)25-18(4,5)6)13-21-16(20)22-15-11-9-10-14(3)12-15/h9-12H,7-8,13H2,1-6H3,(H,23,24)(H3,20,21,22).
What are the key properties of tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate?
tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate has a molecular weight of 348.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate is sourced from PubChem (CID 111757923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).