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

C17H25ClN4O — CID 111092452

IUPAC3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CC/N=C(\N)N1CCCC(C)C1
InChIInChI=1S/C17H25ClN4O/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)
InChIKeyKPHCTSVLWZAPNY-UHFFFAOYSA-N
MW336.87 g/mol
LogP3.02
Rot. Bonds4

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

3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide (PubChem CID 111092452) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
PubChem CID111092452
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC Name3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CC/N=C(\N)N1CCCC(C)C1
InChIInChI=1S/C17H25ClN4O/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)
InChIKeyKPHCTSVLWZAPNY-UHFFFAOYSA-N
XLogP3.02
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 53.02
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'}

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Related Compounds

3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092451
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
(3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide
CID 51924999
N-[2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 111043317
(2R)-1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 91836434
3-[[amino-(tert-butylamino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 111092419
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]butanediamide
CID 5427907
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
3-[[amino-(3,5-dimethylanilino)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111092416

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide?
The IUPAC name of 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide (CID 111092452) is 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide?
The canonical SMILES for 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide is Cc1c(Cl)cccc1NC(=O)CC/N=C(\N)N1CCCC(C)C1.
What is the InChIKey of 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide?
The InChIKey is KPHCTSVLWZAPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O/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).
What are the key properties of 3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide?
3-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(3-chloro-2-methylphenyl)propanamide has a molecular weight of 336.87 g/mol, XLogP of 3.02, 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 is sourced from PubChem (CID 111092452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).