tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide

C20H33IN4O2 — CID 110936843

IUPACtert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
SMILESCC(C)c1ccc(C(C/N=C(\N)NC2CC2)NC(=O)OC(C)(C)C)cc1.I
InChIInChI=1S/C20H32N4O2.HI/c1-13(2)14-6-8-15(9-7-14)17(24-19(25)26-20(3,4)5)12-22-18(21)23-16-10-11-16;/h6-9,13,16-17H,10-12H2,1-5H3,(H,24,25)(H3,21,22,23);1H
InChIKeyJNBUPYUPUCABFS-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide (PubChem CID 110936843) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
PubChem CID110936843
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Nametert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
SMILESCC(C)c1ccc(C(C/N=C(\N)NC2CC2)NC(=O)OC(C)(C)C)cc1.I
InChIInChI=1S/C20H32N4O2.HI/c1-13(2)14-6-8-15(9-7-14)17(24-19(25)26-20(3,4)5)12-22-18(21)23-16-10-11-16;/h6-9,13,16-17H,10-12H2,1-5H3,(H,24,25)(H3,21,22,23);1H
InChIKeyJNBUPYUPUCABFS-UHFFFAOYSA-N
XLogP4.06
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.06
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[amino(morpholin-4-yl)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide
CID 111101184
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
tert-butyl N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]-1-phenylethyl]carbamate
CID 110031103
tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111465387
tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
CID 138733170
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111760340
tert-butyl N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-1-phenylethyl]carbamate;hydroiodide
CID 111759588
tert-butyl N-[1-[(4-propan-2-ylphenyl)carbamoyl]piperidin-4-yl]carbamate
CID 46262425
tert-butyl N-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-4-yl]carbamate
CID 55868243
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
tert-butyl N-[2-(cyclopentylamino)-1-phenylethyl]carbamate
CID 103700824

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide (CID 110936843) is tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide is CC(C)c1ccc(C(C/N=C(\N)NC2CC2)NC(=O)OC(C)(C)C)cc1.I.
What is the InChIKey of tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?
The InChIKey is JNBUPYUPUCABFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-13(2)14-6-8-15(9-7-14)17(24-19(25)26-20(3,4)5)12-22-18(21)23-16-10-11-16;/h6-9,13,16-17H,10-12H2,1-5H3,(H,24,25)(H3,21,22,23);1H.
What are the key properties of tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino-(cyclopropylamino)methylidene]amino]-1-(4-propan-2-ylphenyl)ethyl]carbamate;hydroiodide is sourced from PubChem (CID 110936843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).