N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C20H32IN5O2 — CID 111927262

IUPACN-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C20H31N5O2.HI/c1-3-21-20(23-13-12-22-19(27)17-10-11-17)24-14-18(26)25(4-2)15-16-8-6-5-7-9-16;/h5-9,17H,3-4,10-15H2,1-2H3,(H,22,27)(H2,21,23,24);1H
InChIKeyTYNCXCCVRPBSQS-UHFFFAOYSA-N
MW501.41 g/mol
LogP1.73
Rot. Bonds10

About N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111927262) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111927262
Molecular FormulaC20H32IN5O2
Molecular Weight501.41 g/mol
Exact Mass501.16
IUPAC NameN-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C20H31N5O2.HI/c1-3-21-20(23-13-12-22-19(27)17-10-11-17)24-14-18(26)25(4-2)15-16-8-6-5-7-9-16;/h5-9,17H,3-4,10-15H2,1-2H3,(H,22,27)(H2,21,23,24);1H
InChIKeyTYNCXCCVRPBSQS-UHFFFAOYSA-N
XLogP1.73
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 51.73
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

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N-benzyl-2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
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N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
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N-[2-[[N-ethyl-N'-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927547
N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111927262) is N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CC(=O)N(CC)Cc1ccccc1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is TYNCXCCVRPBSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-3-21-20(23-13-12-22-19(27)17-10-11-17)24-14-18(26)25(4-2)15-16-8-6-5-7-9-16;/h5-9,17H,3-4,10-15H2,1-2H3,(H,22,27)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 1.73, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111927262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).