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

C24H33N5O2 — CID 111818442

IUPACtert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
SMILESCc1cc(C/N=C(\N)NCCc2ccccn2)ccc1N(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C24H33N5O2/c1-17-15-18(16-28-22(25)27-14-12-19-7-5-6-13-26-19)8-11-21(17)29(20-9-10-20)23(30)31-24(2,3)4/h5-8,11,13,15,20H,9-10,12,14,16H2,1-4H3,(H3,25,27,28)
InChIKeyRQQWZESUTCRYGA-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.94
Rot. Bonds7

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

tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate (PubChem CID 111818442) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
PubChem CID111818442
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Nametert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
SMILESCc1cc(C/N=C(\N)NCCc2ccccn2)ccc1N(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C24H33N5O2/c1-17-15-18(16-28-22(25)27-14-12-19-7-5-6-13-26-19)8-11-21(17)29(20-9-10-20)23(30)31-24(2,3)4/h5-8,11,13,15,20H,9-10,12,14,16H2,1-4H3,(H3,25,27,28)
InChIKeyRQQWZESUTCRYGA-UHFFFAOYSA-N
XLogP3.94
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.94
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'}

Analyze tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate with MolForge

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Related Compounds

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-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide
CID 111818455
tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide
CID 111771179
tert-butyl N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
CID 111808792
2-[(2-methylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111031430
ethyl 5-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]furan-2-carboxylate
CID 111859531
2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111068410
2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111690437
2-[(3-hydroxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75532909
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111032714
2-[(4-propan-2-yloxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111045369

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate (CID 111818442) is tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate is Cc1cc(C/N=C(\N)NCCc2ccccn2)ccc1N(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate?
The InChIKey is RQQWZESUTCRYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-17-15-18(16-28-22(25)27-14-12-19-7-5-6-13-26-19)8-11-21(17)29(20-9-10-20)23(30)31-24(2,3)4/h5-8,11,13,15,20H,9-10,12,14,16H2,1-4H3,(H3,25,27,28).
What are the key properties of tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate?
tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate has a molecular weight of 423.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 111818442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).