tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide

C19H40IN5O3 — CID 111757914

IUPACtert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
SMILESCCC(CC)(C/N=C(\N)NCCCN1CCOCC1)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H39N5O3.HI/c1-6-19(7-2,23-17(25)27-18(3,4)5)15-22-16(20)21-9-8-10-24-11-13-26-14-12-24;/h6-15H2,1-5H3,(H,23,25)(H3,20,21,22);1H
InChIKeyJMUITBTYXZHWJZ-UHFFFAOYSA-N
MW513.47 g/mol
LogP2.31
Rot. Bonds9

About tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide

tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide (PubChem CID 111757914) has the molecular formula C19H40IN5O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
PubChem CID111757914
Molecular FormulaC19H40IN5O3
Molecular Weight513.47 g/mol
Exact Mass513.22
IUPAC Nametert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
SMILESCCC(CC)(C/N=C(\N)NCCCN1CCOCC1)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H39N5O3.HI/c1-6-19(7-2,23-17(25)27-18(3,4)5)15-22-16(20)21-9-8-10-24-11-13-26-14-12-24;/h6-15H2,1-5H3,(H,23,25)(H3,20,21,22);1H
InChIKeyJMUITBTYXZHWJZ-UHFFFAOYSA-N
XLogP2.31
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
CID 110026996
2-(2-methyl-2-methylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111752129
1-(3-morpholin-4-ylpropyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
CID 111911375
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
CID 84550530
1-(4-morpholin-4-ylbutyl)-2-propylguanidine;hydroiodide
CID 111059844
tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111498068
tert-butyl 4-[3-[(N'-propylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070865
2-[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111037016
2-(2-methylprop-2-enyl)-1-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111059920
2-(3-ethyl-2-pyrrolidin-1-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111042205
2-(3-ethyl-2-morpholin-4-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111041688
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111066384

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide (CID 111757914) is tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide is CCC(CC)(C/N=C(\N)NCCCN1CCOCC1)NC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
The InChIKey is JMUITBTYXZHWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O3.HI/c1-6-19(7-2,23-17(25)27-18(3,4)5)15-22-16(20)21-9-8-10-24-11-13-26-14-12-24;/h6-15H2,1-5H3,(H,23,25)(H3,20,21,22);1H.
What are the key properties of tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111757914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).