4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

C21H25N5O2 — CID 136930095

IUPAC4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(O)c1cccc(/N=C(\N)c2c(N[C@H]3CCCC[C@@H]3C#N)cc[nH]c2=O)c1
InChIInChI=1S/C21H25N5O2/c1-13(27)14-6-4-7-16(11-14)25-20(23)19-18(9-10-24-21(19)28)26-17-8-3-2-5-15(17)12-22/h4,6-7,9-11,13,15,17,27H,2-3,5,8H2,1H3,(H2,23,25)(H2,24,26,28)/t13?,15-,17+/m1/s1
InChIKeyKPRBWRZYSYKTHJ-RHBCBLIFSA-N
MW379.46 g/mol
LogP2.96
Rot. Bonds5

About 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 136930095) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID136930095
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC(O)c1cccc(/N=C(\N)c2c(N[C@H]3CCCC[C@@H]3C#N)cc[nH]c2=O)c1
InChIInChI=1S/C21H25N5O2/c1-13(27)14-6-4-7-16(11-14)25-20(23)19-18(9-10-24-21(19)28)26-17-8-3-2-5-15(17)12-22/h4,6-7,9-11,13,15,17,27H,2-3,5,8H2,1H3,(H2,23,25)(H2,24,26,28)/t13?,15-,17+/m1/s1
InChIKeyKPRBWRZYSYKTHJ-RHBCBLIFSA-N
XLogP2.96
TPSA127.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 136930095) is 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is CC(O)c1cccc(/N=C(\N)c2c(N[C@H]3CCCC[C@@H]3C#N)cc[nH]c2=O)c1.
What is the InChIKey of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is KPRBWRZYSYKTHJ-RHBCBLIFSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13(27)14-6-4-7-16(11-14)25-20(23)19-18(9-10-24-21(19)28)26-17-8-3-2-5-15(17)12-22/h4,6-7,9-11,13,15,17,27H,2-3,5,8H2,1H3,(H2,23,25)(H2,24,26,28)/t13?,15-,17+/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 379.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[3-(1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 136930095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).