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

C23H33IN4O2S — CID 111818435

IUPACtert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide
SMILESCc1cc(C/N=C(\N)NCCc2cccs2)ccc1N(C(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C23H32N4O2S.HI/c1-16-14-17(15-26-21(24)25-12-11-19-6-5-13-30-19)7-10-20(16)27(18-8-9-18)22(28)29-23(2,3)4;/h5-7,10,13-14,18H,8-9,11-12,15H2,1-4H3,(H3,24,25,26);1H
InChIKeyCXPMUCKNDCTKAZ-UHFFFAOYSA-N
MW556.51 g/mol
LogP5.23
Rot. Bonds7

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

tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide (PubChem CID 111818435) has the molecular formula C23H33IN4O2S and a molecular weight of 556.51 g/mol. Its IUPAC name is tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide
PubChem CID111818435
Molecular FormulaC23H33IN4O2S
Molecular Weight556.51 g/mol
Exact Mass556.14
IUPAC Nametert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide
SMILESCc1cc(C/N=C(\N)NCCc2cccs2)ccc1N(C(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C23H32N4O2S.HI/c1-16-14-17(15-26-21(24)25-12-11-19-6-5-13-30-19)7-10-20(16)27(18-8-9-18)22(28)29-23(2,3)4;/h5-7,10,13-14,18H,8-9,11-12,15H2,1-4H3,(H3,24,25,26);1H
InChIKeyCXPMUCKNDCTKAZ-UHFFFAOYSA-N
XLogP5.23
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 55.23
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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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-pyridin-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
CID 111818442
tert-butyl N-[4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide
CID 111818455
tert-butyl N-[4-[[[amino(anilino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate
CID 111456531
tert-butyl N-cyclopropyl-N-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-methylphenyl]carbamate;hydroiodide
CID 111771179
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111039079
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111079364
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101141
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111048186
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805044
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101223

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide (CID 111818435) is tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide is Cc1cc(C/N=C(\N)NCCc2cccs2)ccc1N(C(=O)OC(C)(C)C)C1CC1.I.
What is the InChIKey of tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide?
The InChIKey is CXPMUCKNDCTKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S.HI/c1-16-14-17(15-26-21(24)25-12-11-19-6-5-13-30-19)7-10-20(16)27(18-8-9-18)22(28)29-23(2,3)4;/h5-7,10,13-14,18H,8-9,11-12,15H2,1-4H3,(H3,24,25,26);1H.
What are the key properties of tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide?
tert-butyl N-[4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide has a molecular weight of 556.51 g/mol, XLogP of 5.23, 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-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methylphenyl]-N-cyclopropylcarbamate;hydroiodide is sourced from PubChem (CID 111818435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).