3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide

C17H26ClIN4O — CID 111092451

IUPAC3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESCc1c(Cl)cccc1NC(=O)CC/N=C(\N)N1CCCC(C)C1.I
InChIInChI=1S/C17H25ClN4O.HI/c1-12-5-4-10-22(11-12)17(19)20-9-8-16(23)21-15-7-3-6-14(18)13(15)2;/h3,6-7,12H,4-5,8-11H2,1-2H3,(H2,19,20)(H,21,23);1H
InChIKeyRTNMTZIXTQASML-UHFFFAOYSA-N
MW464.78 g/mol
LogP3.64
Rot. Bonds4

About 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide

3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (PubChem CID 111092451) has the molecular formula C17H26ClIN4O and a molecular weight of 464.78 g/mol. Its IUPAC name is 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
PubChem CID111092451
Molecular FormulaC17H26ClIN4O
Molecular Weight464.78 g/mol
Exact Mass464.08
IUPAC Name3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESCc1c(Cl)cccc1NC(=O)CC/N=C(\N)N1CCCC(C)C1.I
InChIInChI=1S/C17H25ClN4O.HI/c1-12-5-4-10-22(11-12)17(19)20-9-8-16(23)21-15-7-3-6-14(18)13(15)2;/h3,6-7,12H,4-5,8-11H2,1-2H3,(H2,19,20)(H,21,23);1H
InChIKeyRTNMTZIXTQASML-UHFFFAOYSA-N
XLogP3.64
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 53.64
H-Bond Donors ≤ 52
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-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111092452
3-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111092466
3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111074237
N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 111043317
3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092419
(3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide
CID 51924999
(2R)-1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 91836434
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide
CID 5427907
3-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092453
N'-[3-(2-chlorophenyl)propyl]-3-methylpiperidine-1-carboximidamide
CID 111806836
N'-(2-chloroanilino)-3-methylpiperidine-1-carboximidamide
CID 10445670
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The IUPAC name of 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (CID 111092451) is 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is Cc1c(Cl)cccc1NC(=O)CC/N=C(\N)N1CCCC(C)C1.I.
What is the InChIKey of 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The InChIKey is RTNMTZIXTQASML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O.HI/c1-12-5-4-10-22(11-12)17(19)20-9-8-16(23)21-15-7-3-6-14(18)13(15)2;/h3,6-7,12H,4-5,8-11H2,1-2H3,(H2,19,20)(H,21,23);1H.
What are the key properties of 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide has a molecular weight of 464.78 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is sourced from PubChem (CID 111092451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).