ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C17H28IN5O2 — CID 111826221

IUPACethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCC(NC(=O)OCC)C1CC1.I
InChIInChI=1S/C17H27N5O2.HI/c1-3-18-16(20-11-14-7-5-6-10-19-14)21-12-15(13-8-9-13)22-17(23)24-4-2;/h5-7,10,13,15H,3-4,8-9,11-12H2,1-2H3,(H,22,23)(H2,18,20,21);1H
InChIKeyMSIBQEXDIGSSNI-UHFFFAOYSA-N
MW461.35 g/mol
LogP2.28
Rot. Bonds8

About ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide

ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111826221) has the molecular formula C17H28IN5O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111826221
Molecular FormulaC17H28IN5O2
Molecular Weight461.35 g/mol
Exact Mass461.13
IUPAC Nameethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCC(NC(=O)OCC)C1CC1.I
InChIInChI=1S/C17H27N5O2.HI/c1-3-18-16(20-11-14-7-5-6-10-19-14)21-12-15(13-8-9-13)22-17(23)24-4-2;/h5-7,10,13,15H,3-4,8-9,11-12H2,1-2H3,(H,22,23)(H2,18,20,21);1H
InChIKeyMSIBQEXDIGSSNI-UHFFFAOYSA-N
XLogP2.28
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 52.28
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

ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
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ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111982722
ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate
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1-ethyl-3-(2-ethylbutyl)-2-(pyridin-2-ylmethyl)guanidine
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ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
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ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-[2-(furan-2-yl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
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ethyl N-[1-cyclopropyl-2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111830799
1-(3-cyclopentyl-3-ethoxypropyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111966597
1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968185
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111826221) is ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccccn1)NCC(NC(=O)OCC)C1CC1.I.
What is the InChIKey of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is MSIBQEXDIGSSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.HI/c1-3-18-16(20-11-14-7-5-6-10-19-14)21-12-15(13-8-9-13)22-17(23)24-4-2;/h5-7,10,13,15H,3-4,8-9,11-12H2,1-2H3,(H,22,23)(H2,18,20,21);1H.
What are the key properties of ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 461.35 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111826221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).