(1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide

C16H15N5O — CID 123660195

IUPAC(1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide
SMILESN#C/C(=N/N=C(N)N)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C16H15N5O/c17-10-15(20-21-16(18)19)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-9H,11H2,(H4,18,19,21)/b20-15-
InChIKeyITZVOPPXCNVBKB-HKWRFOASSA-N
MW293.33 g/mol
LogP1.77
Rot. Bonds5

About (1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide

(1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide (PubChem CID 123660195) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is (1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide
PubChem CID123660195
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name(1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide
SMILESN#C/C(=N/N=C(N)N)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C16H15N5O/c17-10-15(20-21-16(18)19)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-9H,11H2,(H4,18,19,21)/b20-15-
InChIKeyITZVOPPXCNVBKB-HKWRFOASSA-N
XLogP1.77
TPSA109.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.77
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,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
2-amino-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride
CID 71464250
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
2-[[3-[(4-benzoylphenyl)methoxy]phenyl]methylideneamino]guanidine
CID 74184183
3-[(4-cyanophenyl)methoxy]benzamide
CID 18354600
2-[4-(3-phenylmethoxyphenyl)butyl]guanidine
CID 158768740
4-oxo-3-phenyl-4-(3-phenylmethoxyphenyl)butanoic acid
CID 10689868
CID 57452903
CID 57452903
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
(2-aminophenyl)-(3-phenylmethoxyphenyl)methanone
CID 14903626
[2-(carbamoylamino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7625803
1,2-bis(3-phenylmethoxyphenyl)guanidine
CID 22675624

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide?
The IUPAC name of (1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide (CID 123660195) is (1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide.
What is the SMILES notation for (1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide?
The canonical SMILES for (1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide is N#C/C(=N/N=C(N)N)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide?
The InChIKey is ITZVOPPXCNVBKB-HKWRFOASSA-N. The full InChI is InChI=1S/C16H15N5O/c17-10-15(20-21-16(18)19)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-9H,11H2,(H4,18,19,21)/b20-15-.
What are the key properties of (1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide?
(1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide has a molecular weight of 293.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(diaminomethylideneamino)-3-phenylmethoxybenzenecarboximidoyl cyanide is sourced from PubChem (CID 123660195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).