tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C20H33ClIN5O3 — CID 111886836

IUPACtert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCC(=O)Nc1cccc(Cl)c1C.I
InChIInChI=1S/C20H32ClN5O3.HI/c1-14-15(21)8-6-9-16(14)26-17(27)10-13-24-18(22-5)23-11-7-12-25-19(28)29-20(2,3)4;/h6,8-9H,7,10-13H2,1-5H3,(H,25,28)(H,26,27)(H2,22,23,24);1H
InChIKeyLDGJLHOEGJODLV-UHFFFAOYSA-N
MW553.87 g/mol
LogP3.67
Rot. Bonds8

About tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886836) has the molecular formula C20H33ClIN5O3 and a molecular weight of 553.87 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111886836
Molecular FormulaC20H33ClIN5O3
Molecular Weight553.87 g/mol
Exact Mass553.13
IUPAC Nametert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCCC(=O)Nc1cccc(Cl)c1C.I
InChIInChI=1S/C20H32ClN5O3.HI/c1-14-15(21)8-6-9-16(14)26-17(27)10-13-24-18(22-5)23-11-7-12-25-19(28)29-20(2,3)4;/h6,8-9H,7,10-13H2,1-5H3,(H,25,28)(H,26,27)(H2,22,23,24);1H
InChIKeyLDGJLHOEGJODLV-UHFFFAOYSA-N
XLogP3.67
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.87
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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tert-butyl N-[3-[[N'-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
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N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886836) is tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCCC(=O)Nc1cccc(Cl)c1C.I.
What is the InChIKey of tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is LDGJLHOEGJODLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O3.HI/c1-14-15(21)8-6-9-16(14)26-17(27)10-13-24-18(22-5)23-11-7-12-25-19(28)29-20(2,3)4;/h6,8-9H,7,10-13H2,1-5H3,(H,25,28)(H,26,27)(H2,22,23,24);1H.
What are the key properties of tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 553.87 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).