tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C17H34IN5O3 — CID 111884562

IUPACtert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H33N5O3.HI/c1-5-18-15(19-10-6-7-14(23)22-13-8-9-13)20-11-12-21-16(24)25-17(2,3)4;/h13H,5-12H2,1-4H3,(H,21,24)(H,22,23)(H2,18,19,20);1H
InChIKeyANUGJKPKGZBQJO-UHFFFAOYSA-N
MW483.40 g/mol
LogP1.74
Rot. Bonds9

About tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111884562) has the molecular formula C17H34IN5O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111884562
Molecular FormulaC17H34IN5O3
Molecular Weight483.40 g/mol
Exact Mass483.17
IUPAC Nametert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H33N5O3.HI/c1-5-18-15(19-10-6-7-14(23)22-13-8-9-13)20-11-12-21-16(24)25-17(2,3)4;/h13H,5-12H2,1-4H3,(H,21,24)(H,22,23)(H2,18,19,20);1H
InChIKeyANUGJKPKGZBQJO-UHFFFAOYSA-N
XLogP1.74
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[3-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885938
N-cyclopropyl-4-[[(cyclopropylamino)-(ethylamino)methylidene]amino]butanamide
CID 110988911
4-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111946619
tert-butyl N-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 110959324
tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111392495
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
N-cyclopropyl-4-[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]butanamide;hydroiodide
CID 111400764
4-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111694062
4-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide
CID 111947391
4-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 110991754
tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884306
N-cyclopropyl-4-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 111649683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111884562) is tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CCCC(=O)NC1CC1)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is ANUGJKPKGZBQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O3.HI/c1-5-18-15(19-10-6-7-14(23)22-13-8-9-13)20-11-12-21-16(24)25-17(2,3)4;/h13H,5-12H2,1-4H3,(H,21,24)(H,22,23)(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 483.40 g/mol, XLogP of 1.74, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-[4-(cyclopropylamino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111884562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).