tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C18H36IN5O3 — CID 110035858

IUPACtert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCC(NC(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C18H35N5O3.HI/c1-7-10-19-16(21-12-15(24)23(5)6)20-11-14(13-8-9-13)22-17(25)26-18(2,3)4;/h13-14H,7-12H2,1-6H3,(H,22,25)(H2,19,20,21);1H
InChIKeyGVMZDSUCVZPRTN-UHFFFAOYSA-N
MW497.42 g/mol
LogP1.94
Rot. Bonds8

About tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 110035858) has the molecular formula C18H36IN5O3 and a molecular weight of 497.42 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID110035858
Molecular FormulaC18H36IN5O3
Molecular Weight497.42 g/mol
Exact Mass497.19
IUPAC Nametert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCC(NC(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C18H35N5O3.HI/c1-7-10-19-16(21-12-15(24)23(5)6)20-11-14(13-8-9-13)22-17(25)26-18(2,3)4;/h13-14H,7-12H2,1-6H3,(H,22,25)(H2,19,20,21);1H
InChIKeyGVMZDSUCVZPRTN-UHFFFAOYSA-N
XLogP1.94
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 51.94
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-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110036804
tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110034368
ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111829000
tert-butyl N-[(2R)-2-cyclopropyl-2-[[2-(dimethylamino)-2-oxoethyl]amino]ethyl]carbamate
CID 124617896
2-[[[(1-cyclopropyl-2-methoxyethyl)amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048704
N,N-dimethyl-2-[[(propan-2-ylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111541269
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]hexyl]carbamate
CID 110046771
tert-butyl N-[3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111544502
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111363838
tert-butyl N-[2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111654866
tert-butyl N-[1-cyclopropyl-2-(hexylamino)ethyl]carbamate
CID 107243932
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110037266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 110035858) is tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)NCC(NC(=O)OC(C)(C)C)C1CC1.I.
What is the InChIKey of tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is GVMZDSUCVZPRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O3.HI/c1-7-10-19-16(21-12-15(24)23(5)6)20-11-14(13-8-9-13)22-17(25)26-18(2,3)4;/h13-14H,7-12H2,1-6H3,(H,22,25)(H2,19,20,21);1H.
What are the key properties of tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 110035858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).