4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide

C24H32N4O3 — CID 144712776

IUPAC4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide
SMILESCC1(C)OCC(C)(c2cccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)c2)O1
InChIInChI=1S/C24H32N4O3/c1-23(2)30-15-24(3,31-23)16-8-7-11-18(14-16)28-21(25)20-19(12-13-26-22(20)29)27-17-9-5-4-6-10-17/h7-8,11-14,17H,4-6,9-10,15H2,1-3H3,(H2,25,28)(H2,26,27,29)
InChIKeyZDUBJUXTYUXZQA-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.15
Rot. Bonds5

About 4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide

4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 144712776) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID144712776
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide
SMILESCC1(C)OCC(C)(c2cccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)c2)O1
InChIInChI=1S/C24H32N4O3/c1-23(2)30-15-24(3,31-23)16-8-7-11-18(14-16)28-21(25)20-19(12-13-26-22(20)29)27-17-9-5-4-6-10-17/h7-8,11-14,17H,4-6,9-10,15H2,1-3H3,(H2,25,28)(H2,26,27,29)
InChIKeyZDUBJUXTYUXZQA-UHFFFAOYSA-N
XLogP4.15
TPSA101.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide (CID 144712776) is 4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide is CC1(C)OCC(C)(c2cccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)c2)O1.
What is the InChIKey of 4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is ZDUBJUXTYUXZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-23(2)30-15-24(3,31-23)16-8-7-11-18(14-16)28-21(25)20-19(12-13-26-22(20)29)27-17-9-5-4-6-10-17/h7-8,11-14,17H,4-6,9-10,15H2,1-3H3,(H2,25,28)(H2,26,27,29).
What are the key properties of 4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 424.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144712776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).