ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide

C13H27IN4O2 — CID 111829000

IUPACethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
SMILESCCCN/C(=N\C)NCC(NC(=O)OCC)C1CC1.I
InChIInChI=1S/C13H26N4O2.HI/c1-4-8-15-12(14-3)16-9-11(10-6-7-10)17-13(18)19-5-2;/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,14,15,16);1H
InChIKeyIRQQVRNYCUVWBK-UHFFFAOYSA-N
MW398.29 g/mol
LogP1.70
Rot. Bonds7

About ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide

ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide (PubChem CID 111829000) has the molecular formula C13H27IN4O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
PubChem CID111829000
Molecular FormulaC13H27IN4O2
Molecular Weight398.29 g/mol
Exact Mass398.12
IUPAC Nameethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
SMILESCCCN/C(=N\C)NCC(NC(=O)OCC)C1CC1.I
InChIInChI=1S/C13H26N4O2.HI/c1-4-8-15-12(14-3)16-9-11(10-6-7-10)17-13(18)19-5-2;/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,14,15,16);1H
InChIKeyIRQQVRNYCUVWBK-UHFFFAOYSA-N
XLogP1.70
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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CID 111827290
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ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111831888
ethyl N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide
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ethyl N-[1-cyclopropyl-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111830799
ethyl N-[2-[[amino(propylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812432
ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111829563
tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110035858
ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111829138
ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 109462839
ethyl N-[4-methyl-1-[(N'-methyl-N-pentylcarbamimidoyl)amino]pentan-2-yl]carbamate
CID 111128443
ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide (CID 111829000) is ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide is CCCN/C(=N\C)NCC(NC(=O)OCC)C1CC1.I.
What is the InChIKey of ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
The InChIKey is IRQQVRNYCUVWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2.HI/c1-4-8-15-12(14-3)16-9-11(10-6-7-10)17-13(18)19-5-2;/h10-11H,4-9H2,1-3H3,(H,17,18)(H2,14,15,16);1H.
What are the key properties of ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide has a molecular weight of 398.29 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111829000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).