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

C23H29N5O2 — CID 144713018

IUPAC4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#N.CC1(c2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2)COC1
InChIInChI=1S/C22H28N4O2.CHN/c1-22(13-28-14-22)15-7-9-17(10-8-15)26-20(23)19-18(11-12-24-21(19)27)25-16-5-3-2-4-6-16;1-2/h7-12,16H,2-6,13-14H2,1H3,(H2,23,26)(H2,24,25,27);1H
InChIKeyOIELZEOXFPESRQ-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.58
Rot. Bonds5

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

4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (PubChem CID 144713018) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
PubChem CID144713018
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#N.CC1(c2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2)COC1
InChIInChI=1S/C22H28N4O2.CHN/c1-22(13-28-14-22)15-7-9-17(10-8-15)26-20(23)19-18(11-12-24-21(19)27)25-16-5-3-2-4-6-16;1-2/h7-12,16H,2-6,13-14H2,1H3,(H2,23,26)(H2,24,25,27);1H
InChIKeyOIELZEOXFPESRQ-UHFFFAOYSA-N
XLogP3.58
TPSA116.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.58
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'}

Analyze 4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile with MolForge

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Related Compounds

(E)-3-(cyclohexylamino)-2-[N'-[4-(1-fluoro-2-methylpropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176775
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288768
acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144712753
acetonitrile;N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 144712759
4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 144713157
acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 144713356
4-amino-2-oxo-N'-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-1H-pyridine-3-carboximidamide;ethane;2-[(3R)-oxan-3-yl]acetonitrile
CID 144713381
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(3-methyloxetan-3-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208751
4-(cyclohexylamino)-N'-[4-(3-hydroxyoxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281943
4-(cyclohexylamino)-2-oxo-N'-(4-piperidin-4-ylphenyl)-1H-pyridine-3-carboximidamide
CID 137282006
4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282027
N'-[4-(aminomethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282187

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The IUPAC name of 4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (CID 144713018) is 4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The canonical SMILES for 4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is C#N.CC1(c2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2)COC1.
What is the InChIKey of 4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The InChIKey is OIELZEOXFPESRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.CHN/c1-22(13-28-14-22)15-7-9-17(10-8-15)26-20(23)19-18(11-12-24-21(19)27)25-16-5-3-2-4-6-16;1-2/h7-12,16H,2-6,13-14H2,1H3,(H2,23,26)(H2,24,25,27);1H.
What are the key properties of 4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile has a molecular weight of 407.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[4-(3-methyloxetan-3-yl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is sourced from PubChem (CID 144713018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).