N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide

C18H23N5O — CID 142962949

IUPACN-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide
SMILESCC(C)(C#N)c1cc(C/N=C/N=C/N)c(CO)c(C(C)(C)C#N)c1
InChIInChI=1S/C18H23N5O/c1-17(2,9-19)14-5-13(7-22-12-23-11-21)15(8-24)16(6-14)18(3,4)10-20/h5-6,11-12,24H,7-8H2,1-4H3,(H2,21,22,23)
InChIKeyLCDCXADOLHCTDO-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.30
Rot. Bonds6

About N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide

N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide (PubChem CID 142962949) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide
PubChem CID142962949
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide
SMILESCC(C)(C#N)c1cc(C/N=C/N=C/N)c(CO)c(C(C)(C)C#N)c1
InChIInChI=1S/C18H23N5O/c1-17(2,9-19)14-5-13(7-22-12-23-11-21)15(8-24)16(6-14)18(3,4)10-20/h5-6,11-12,24H,7-8H2,1-4H3,(H2,21,22,23)
InChIKeyLCDCXADOLHCTDO-UHFFFAOYSA-N
XLogP2.30
TPSA118.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
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 N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide?
The IUPAC name of N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide (CID 142962949) is N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide.
What is the SMILES notation for N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide?
The canonical SMILES for N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide is CC(C)(C#N)c1cc(C/N=C/N=C/N)c(CO)c(C(C)(C)C#N)c1.
What is the InChIKey of N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide?
The InChIKey is LCDCXADOLHCTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-17(2,9-19)14-5-13(7-22-12-23-11-21)15(8-24)16(6-14)18(3,4)10-20/h5-6,11-12,24H,7-8H2,1-4H3,(H2,21,22,23).
What are the key properties of N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide?
N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide has a molecular weight of 325.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-[[3,5-bis(2-cyanopropan-2-yl)-2-(hydroxymethyl)phenyl]methyl]methanimidamide is sourced from PubChem (CID 142962949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).