1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine

C12H15N5O — CID 45127760

IUPAC1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine
SMILES[H]/N=C(\N)N(CCC#N)/N=C/c1ccc(OC)cc1
InChIInChI=1S/C12H15N5O/c1-18-11-5-3-10(4-6-11)9-16-17(12(14)15)8-2-7-13/h3-6,9H,2,8H2,1H3,(H3,14,15)/b16-9+
InChIKeyRYMUDHHSXOQATM-CXUHLZMHSA-N
MW245.29 g/mol
LogP1.14
Rot. Bonds5

About 1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine

1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine (PubChem CID 45127760) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine
PubChem CID45127760
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine
SMILES[H]/N=C(\N)N(CCC#N)/N=C/c1ccc(OC)cc1
InChIInChI=1S/C12H15N5O/c1-18-11-5-3-10(4-6-11)9-16-17(12(14)15)8-2-7-13/h3-6,9H,2,8H2,1H3,(H3,14,15)/b16-9+
InChIKeyRYMUDHHSXOQATM-CXUHLZMHSA-N
XLogP1.14
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.14
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 42414921
1-(2-cyanoethyl)-3-methyl-1-[(4-phenylmethoxyphenyl)methylideneamino]urea
CID 54555643
1-(1,3-benzodioxol-5-ylmethylideneamino)-1-(2-cyanoethyl)-3-(3-methoxyphenyl)thiourea
CID 2807331
N-[N'-(N,N-dimethylcarbamimidoyl)carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 138454824
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42976664
3-butyl-1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)urea
CID 134109240
ethyl (E)-3-(4-methoxyphenyl)prop-2-enimidate
CID 13378718
N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide
CID 134113032
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42975643
1-(dihydroxyamino)-2-[(4-methoxyphenyl)methylideneamino]guanidine
CID 3802912
1-(4-methoxyphenyl)-N-methylmethanimine;propane
CID 142550008
(3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7854718

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine (CID 45127760) is 1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine is [H]/N=C(\N)N(CCC#N)/N=C/c1ccc(OC)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine?
The InChIKey is RYMUDHHSXOQATM-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H15N5O/c1-18-11-5-3-10(4-6-11)9-16-17(12(14)15)8-2-7-13/h3-6,9H,2,8H2,1H3,(H3,14,15)/b16-9+.
What are the key properties of 1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine?
1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine has a molecular weight of 245.29 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 45127760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).