tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

C18H31IN4O2 — CID 109377950

IUPACtert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CC/N=C(\N)Nc1ccc(C)cc1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C18H30N4O2.HI/c1-6-12-22(17(23)24-18(3,4)5)13-11-20-16(19)21-15-9-7-14(2)8-10-15;/h7-10H,6,11-13H2,1-5H3,(H3,19,20,21);1H
InChIKeyTWXPMHFXJBEKGF-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.99
Rot. Bonds6

About tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109377950) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109377950
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Nametert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CC/N=C(\N)Nc1ccc(C)cc1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C18H30N4O2.HI/c1-6-12-22(17(23)24-18(3,4)5)13-11-20-16(19)21-15-9-7-14(2)8-10-15;/h7-10H,6,11-13H2,1-5H3,(H3,19,20,21);1H
InChIKeyTWXPMHFXJBEKGF-UHFFFAOYSA-N
XLogP3.99
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
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-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate
CID 111096921
tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111096908
tert-butyl N-[2-[bis(dimethylamino)methylideneamino]ethyl]-N-propylcarbamate;hydroiodide
CID 109377978
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butan-2-yl]-N-methylcarbamate;hydroiodide
CID 111118023
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066380
tert-butyl N-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylcarbamate
CID 111096152
tert-butyl N-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109377969
3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide
CID 111068206
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
2-[(2-ethylphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111817684
tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109377416
tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111096872

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109377950) is tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CC/N=C(\N)Nc1ccc(C)cc1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is TWXPMHFXJBEKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-6-12-22(17(23)24-18(3,4)5)13-11-20-16(19)21-15-9-7-14(2)8-10-15;/h7-10H,6,11-13H2,1-5H3,(H3,19,20,21);1H.
What are the key properties of tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino-(4-methylanilino)methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109377950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).