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

C21H35ClIN5O3 — CID 111886470

IUPACtert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCC(=O)Nc1cccc(Cl)c1C.I
InChIInChI=1S/C21H34ClN5O3.HI/c1-6-23-19(24-12-8-13-26-20(29)30-21(3,4)5)25-14-11-18(28)27-17-10-7-9-16(22)15(17)2;/h7,9-10H,6,8,11-14H2,1-5H3,(H,26,29)(H,27,28)(H2,23,24,25);1H
InChIKeyJHXORASORWNTBQ-UHFFFAOYSA-N
MW567.90 g/mol
LogP4.06
Rot. Bonds9

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

tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111886470) has the molecular formula C21H35ClIN5O3 and a molecular weight of 567.90 g/mol. Its IUPAC name is tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
PubChem CID111886470
Molecular FormulaC21H35ClIN5O3
Molecular Weight567.90 g/mol
Exact Mass567.15
IUPAC Nametert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCC(=O)Nc1cccc(Cl)c1C.I
InChIInChI=1S/C21H34ClN5O3.HI/c1-6-23-19(24-12-8-13-26-20(29)30-21(3,4)5)25-14-11-18(28)27-17-10-7-9-16(22)15(17)2;/h7,9-10H,6,8,11-14H2,1-5H3,(H,26,29)(H,27,28)(H2,23,24,25);1H
InChIKeyJHXORASORWNTBQ-UHFFFAOYSA-N
XLogP4.06
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.90
LogP ≤ 54.06
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'}

Analyze tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886836
3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111150515
N-(3-chloro-2-methylphenyl)-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111224621
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111405651
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111608519
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110972210
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179142
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide
CID 136921937
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111648535
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111664528
tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886488
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111523953

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide (CID 111886470) is tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCC(=O)Nc1cccc(Cl)c1C.I.
What is the InChIKey of tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
The InChIKey is JHXORASORWNTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O3.HI/c1-6-23-19(24-12-8-13-26-20(29)30-21(3,4)5)25-14-11-18(28)27-17-10-7-9-16(22)15(17)2;/h7,9-10H,6,8,11-14H2,1-5H3,(H,26,29)(H,27,28)(H2,23,24,25);1H.
What are the key properties of tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 567.90 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).