tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate

C18H31N5O2 — CID 111808792

IUPACtert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
SMILESCC(C/N=C(\N)NCCc1ccccn1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31N5O2/c1-14(13-23(5)17(24)25-18(2,3)4)12-22-16(19)21-11-9-15-8-6-7-10-20-15/h6-8,10,14H,9,11-13H2,1-5H3,(H3,19,21,22)
InChIKeyNJWWBIHSRDKAHM-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.03
Rot. Bonds7

About tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 111808792) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
PubChem CID111808792
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Nametert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
SMILESCC(C/N=C(\N)NCCc1ccccn1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31N5O2/c1-14(13-23(5)17(24)25-18(2,3)4)12-22-16(19)21-11-9-15-8-6-7-10-20-15/h6-8,10,14H,9,11-13H2,1-5H3,(H3,19,21,22)
InChIKeyNJWWBIHSRDKAHM-UHFFFAOYSA-N
XLogP2.03
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(2-hydroxypropyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111025296
tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 111779263
tert-butyl N-[3-[[amino-(3-ethoxypropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808764
2-[[amino-(3-methylbutylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111095936
2-(2-methylnonyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111076559
2-(2-methyl-3-thiophen-2-ylpropyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111673485
2-(2-methyl-3-piperidin-1-ylpropyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111074682
tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
CID 111818442
2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111690437
1-(2-pyridin-2-ylethyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704436
2-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 95761539
2-[2-[di(propan-2-yl)amino]ethyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111026298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate (CID 111808792) is tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate is CC(C/N=C(\N)NCCc1ccccn1)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is NJWWBIHSRDKAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-14(13-23(5)17(24)25-18(2,3)4)12-22-16(19)21-11-9-15-8-6-7-10-20-15/h6-8,10,14H,9,11-13H2,1-5H3,(H3,19,21,22).
What are the key properties of tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 349.48 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 111808792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).