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

C21H26N4O3 — CID 137281943

IUPAC4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(C2(O)COC2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C21H26N4O3/c22-19(25-16-8-6-14(7-9-16)21(27)12-28-13-21)18-17(10-11-23-20(18)26)24-15-4-2-1-3-5-15/h6-11,15,27H,1-5,12-13H2,(H2,22,25)(H2,23,24,26)
InChIKeyNFXGBQCCWOXHLR-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.37
Rot. Bonds5

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

4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137281943) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137281943
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(C2(O)COC2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C21H26N4O3/c22-19(25-16-8-6-14(7-9-16)21(27)12-28-13-21)18-17(10-11-23-20(18)26)24-15-4-2-1-3-5-15/h6-11,15,27H,1-5,12-13H2,(H2,22,25)(H2,23,24,26)
InChIKeyNFXGBQCCWOXHLR-UHFFFAOYSA-N
XLogP2.37
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.37
H-Bond Donors ≤ 54
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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Related Compounds

(E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide
CID 137176727
(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176896
4-(cyclohexylamino)-N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281911
4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282058
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 139304398
acetonitrile;4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144712729
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide
CID 144713515
N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 144713182
(E)-2-[N'-[4-(hydroxymethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208749
4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282027
4-(cyclohexylamino)-N'-[4-(4-hydroperoxy-1-hydroxycyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282167
4-(cyclohexylamino)-2-oxo-N'-[3-(2,2,4-trimethyl-1,3-dioxolan-4-yl)phenyl]-1H-pyridine-3-carboximidamide
CID 144712776

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137281943) is 4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc(C2(O)COC2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is NFXGBQCCWOXHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c22-19(25-16-8-6-14(7-9-16)21(27)12-28-13-21)18-17(10-11-23-20(18)26)24-15-4-2-1-3-5-15/h6-11,15,27H,1-5,12-13H2,(H2,22,25)(H2,23,24,26).
What are the key properties of 4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 382.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137281943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).