tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide

C21H37IN4O3 — CID 111498068

IUPACtert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
SMILESCCC(CC)(C/N=C(\N)NCCc1ccc(OC)cc1)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C21H36N4O3.HI/c1-7-21(8-2,25-19(26)28-20(3,4)5)15-24-18(22)23-14-13-16-9-11-17(27-6)12-10-16;/h9-12H,7-8,13-15H2,1-6H3,(H,25,26)(H3,22,23,24);1H
InChIKeyZZMHUKQXOGFACE-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.84
Rot. Bonds9

About tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide

tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide (PubChem CID 111498068) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
PubChem CID111498068
Molecular FormulaC21H37IN4O3
Molecular Weight520.46 g/mol
Exact Mass520.19
IUPAC Nametert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
SMILESCCC(CC)(C/N=C(\N)NCCc1ccc(OC)cc1)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C21H36N4O3.HI/c1-7-21(8-2,25-19(26)28-20(3,4)5)15-24-18(22)23-14-13-16-9-11-17(27-6)12-10-16;/h9-12H,7-8,13-15H2,1-6H3,(H,25,26)(H3,22,23,24);1H
InChIKeyZZMHUKQXOGFACE-UHFFFAOYSA-N
XLogP3.84
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.84
H-Bond Donors ≤ 53
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-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111757891
tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate
CID 110936781
tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111757914
1-[2-(4-methoxyphenyl)ethyl]-2-[(1-methylcyclopentyl)methyl]guanidine
CID 111110207
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
2-[4-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N-methylacetamide
CID 47091775
methyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]acetate
CID 59456133
1-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 110924943
2-amino-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 68730670
tert-butyl N-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111044730
N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752348
tert-butyl N-[3-[[ethylamino-[3-(4-methoxyphenyl)propylamino]methylidene]amino]propyl]carbamate
CID 111886423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide (CID 111498068) is tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide is CCC(CC)(C/N=C(\N)NCCc1ccc(OC)cc1)NC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The InChIKey is ZZMHUKQXOGFACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-7-21(8-2,25-19(26)28-20(3,4)5)15-24-18(22)23-14-13-16-9-11-17(27-6)12-10-16;/h9-12H,7-8,13-15H2,1-6H3,(H,25,26)(H3,22,23,24);1H.
What are the key properties of tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111498068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).