ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide

C17H35IN4O2 — CID 111828474

IUPACethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCC(NC(=O)OCC)C1CC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-5-7-8-9-13(3)20-16(18-4)19-12-15(14-10-11-14)21-17(22)23-6-2;/h13-15H,5-12H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyMWCXIENDVQLFTF-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.26
Rot. Bonds10

About ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide

ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide (PubChem CID 111828474) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
PubChem CID111828474
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Nameethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCC(NC(=O)OCC)C1CC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-5-7-8-9-13(3)20-16(18-4)19-12-15(14-10-11-14)21-17(22)23-6-2;/h13-15H,5-12H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyMWCXIENDVQLFTF-UHFFFAOYSA-N
XLogP3.26
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111827290
ethyl N-[1-cyclopropyl-2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111829000
ethyl N-[1-cyclopropyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111831888
ethyl N-[1-cyclopropyl-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111830799
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-heptan-2-yl-2-methylguanidine
CID 111194924
ethyl N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111828752
ethyl N-[2-[[amino-(hexylamino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812446
N-[2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111195269
1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195169
1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111762486
ethyl N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-1-cyclopropylethyl]carbamate
CID 111812397
ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 109462839

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide (CID 111828474) is ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide is CCCCCC(C)N/C(=N\C)NCC(NC(=O)OCC)C1CC1.I.
What is the InChIKey of ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
The InChIKey is MWCXIENDVQLFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-5-7-8-9-13(3)20-16(18-4)19-12-15(14-10-11-14)21-17(22)23-6-2;/h13-15H,5-12H2,1-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide?
ethyl N-[1-cyclopropyl-2-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 3.26, 10 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-heptan-2-yl-N'-methylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111828474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).