3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide

C15H24ClIN4O — CID 111092419

IUPAC3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESCc1c(Cl)cccc1NC(=O)CC/N=C(\N)NC(C)(C)C.I
InChIInChI=1S/C15H23ClN4O.HI/c1-10-11(16)6-5-7-12(10)19-13(21)8-9-18-14(17)20-15(2,3)4;/h5-7H,8-9H2,1-4H3,(H,19,21)(H3,17,18,20);1H
InChIKeyHKEQDLSUYLBSRA-UHFFFAOYSA-N
MW438.74 g/mol
LogP3.30
Rot. Bonds4

About 3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide

3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (PubChem CID 111092419) has the molecular formula C15H24ClIN4O and a molecular weight of 438.74 g/mol. Its IUPAC name is 3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
PubChem CID111092419
Molecular FormulaC15H24ClIN4O
Molecular Weight438.74 g/mol
Exact Mass438.07
IUPAC Name3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESCc1c(Cl)cccc1NC(=O)CC/N=C(\N)NC(C)(C)C.I
InChIInChI=1S/C15H23ClN4O.HI/c1-10-11(16)6-5-7-12(10)19-13(21)8-9-18-14(17)20-15(2,3)4;/h5-7H,8-9H2,1-4H3,(H,19,21)(H3,17,18,20);1H
InChIKeyHKEQDLSUYLBSRA-UHFFFAOYSA-N
XLogP3.30
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.74
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111092416
N'-tert-butyl-N-(3-chloro-2-methylphenyl)propanediamide
CID 108951471
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092453
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
3-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092447
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
3-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111092466
N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111092417
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092451
2-bromo-N-(3-chloro-2-methylphenyl)acetamide
CID 3414721
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide
CID 136921937

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The IUPAC name of 3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (CID 111092419) is 3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is Cc1c(Cl)cccc1NC(=O)CC/N=C(\N)NC(C)(C)C.I.
What is the InChIKey of 3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The InChIKey is HKEQDLSUYLBSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O.HI/c1-10-11(16)6-5-7-12(10)19-13(21)8-9-18-14(17)20-15(2,3)4;/h5-7H,8-9H2,1-4H3,(H,19,21)(H3,17,18,20);1H.
What are the key properties of 3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide has a molecular weight of 438.74 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is sourced from PubChem (CID 111092419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).