4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide

C22H29N5O — CID 137139997

IUPAC4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1
InChIInChI=1S/C22H29N5O/c1-2-27-13-15-8-9-18(12-16(15)14-27)26-21(23)20-19(10-11-24-22(20)28)25-17-6-4-3-5-7-17/h8-12,17H,2-7,13-14H2,1H3,(H2,23,26)(H2,24,25,28)
InChIKeyOULCLQLZRPGDEX-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.49
Rot. Bonds5

About 4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide

4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137139997) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137139997
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1
InChIInChI=1S/C22H29N5O/c1-2-27-13-15-8-9-18(12-16(15)14-27)26-21(23)20-19(10-11-24-22(20)28)25-17-6-4-3-5-7-17/h8-12,17H,2-7,13-14H2,1H3,(H2,23,26)(H2,24,25,28)
InChIKeyOULCLQLZRPGDEX-UHFFFAOYSA-N
XLogP3.49
TPSA86.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137139997) is 4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is CCN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1.
What is the InChIKey of 4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is OULCLQLZRPGDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-2-27-13-15-8-9-18(12-16(15)14-27)26-21(23)20-19(10-11-24-22(20)28)25-17-6-4-3-5-7-17/h8-12,17H,2-7,13-14H2,1H3,(H2,23,26)(H2,24,25,28).
What are the key properties of 4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 379.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137139997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).