4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

C19H20ClN5O3 — CID 136620525

IUPAC4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCN(C)CCCN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O
InChIInChI=1S/C19H20ClN5O3/c1-24(2)8-3-9-25-18(27)12-5-4-11(10-13(12)19(25)28)23-16(21)15-14(20)6-7-22-17(15)26/h4-7,10H,3,8-9H2,1-2H3,(H2,21,23)(H,22,26)
InChIKeyJAKVOEFAJZBCEQ-UHFFFAOYSA-N
MW401.85 g/mol
LogP1.61
Rot. Bonds6

About 4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide

4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 136620525) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID136620525
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCN(C)CCCN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O
InChIInChI=1S/C19H20ClN5O3/c1-24(2)8-3-9-25-18(27)12-5-4-11(10-13(12)19(25)28)23-16(21)15-14(20)6-7-22-17(15)26/h4-7,10H,3,8-9H2,1-2H3,(H2,21,23)(H,22,26)
InChIKeyJAKVOEFAJZBCEQ-UHFFFAOYSA-N
XLogP1.61
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Phthalimide, 4-butylamino-N-(2-(diethylamino)ethyl)-, hydrochloride
CID 3067776
4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282181
4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137288628
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane
CID 144713020
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane
CID 144713336
4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 145065603
5-Amino-2-octylisoindoline-1,3-dione
CID 24805571
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 144713337
2-[3-Oxo-3-(2-phenylimino-1-pyridinyl)propyl]isoindole-1,3-dione
CID 17565089
5-amino-2-[2-[methyl-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]amino]ethyl]isoindole-1,3-dione
CID 11078807
2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
CID 10086339

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 136620525) is 4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is CN(C)CCCN1C(=O)c2ccc(/N=C(\N)c3c(Cl)cc[nH]c3=O)cc2C1=O.
What is the InChIKey of 4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is JAKVOEFAJZBCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-24(2)8-3-9-25-18(27)12-5-4-11(10-13(12)19(25)28)23-16(21)15-14(20)6-7-22-17(15)26/h4-7,10H,3,8-9H2,1-2H3,(H2,21,23)(H,22,26).
What are the key properties of 4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 401.85 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 136620525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).