tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide

C17H36IN5O3 — CID 110026996

IUPACtert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
SMILESCC(C)(C)OC(=O)NCCCCN/C(N)=N/CCCN1CCOCC1.I
InChIInChI=1S/C17H35N5O3.HI/c1-17(2,3)25-16(23)21-8-5-4-7-19-15(18)20-9-6-10-22-11-13-24-14-12-22;/h4-14H2,1-3H3,(H,21,23)(H3,18,19,20);1H
InChIKeyYHSMYBXXUUVRHM-UHFFFAOYSA-N
MW485.41 g/mol
LogP1.54
Rot. Bonds9

About tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide

tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide (PubChem CID 110026996) has the molecular formula C17H36IN5O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
PubChem CID110026996
Molecular FormulaC17H36IN5O3
Molecular Weight485.41 g/mol
Exact Mass485.19
IUPAC Nametert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
SMILESCC(C)(C)OC(=O)NCCCCN/C(N)=N/CCCN1CCOCC1.I
InChIInChI=1S/C17H35N5O3.HI/c1-17(2,3)25-16(23)21-8-5-4-7-19-15(18)20-9-6-10-22-11-13-24-14-12-22;/h4-14H2,1-3H3,(H,21,23)(H3,18,19,20);1H
InChIKeyYHSMYBXXUUVRHM-UHFFFAOYSA-N
XLogP1.54
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 51.54
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'}

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Related Compounds

tert-butyl N-[3-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111757914
1-(4-morpholin-4-ylbutyl)-2-propylguanidine;hydroiodide
CID 111059844
3-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111077888
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
CID 84550530
1-(4-methylpentyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111054905
1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111057007
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
1-(3-cyclopentylpropyl)-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111062761
tert-butyl 7-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111826261
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
1-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056682
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide (CID 110026996) is tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide is CC(C)(C)OC(=O)NCCCCN/C(N)=N/CCCN1CCOCC1.I.
What is the InChIKey of tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide?
The InChIKey is YHSMYBXXUUVRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O3.HI/c1-17(2,3)25-16(23)21-8-5-4-7-19-15(18)20-9-6-10-22-11-13-24-14-12-22;/h4-14H2,1-3H3,(H,21,23)(H3,18,19,20);1H.
What are the key properties of tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide?
tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide is sourced from PubChem (CID 110026996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).