(Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium

C17H19N4O3+ — CID 11921634

IUPAC(Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium
SMILESCOC(=O)c1ccc(COc2ccc(/C=[NH+]\N=C(N)N)cc2)cc1
InChIInChI=1S/C17H18N4O3/c1-23-16(22)14-6-2-13(3-7-14)11-24-15-8-4-12(5-9-15)10-20-21-17(18)19/h2-10H,11H2,1H3,(H4,18,19,21)/p+1/b20-10-
InChIKeyKTCJZYRBQXPEDD-JMIUGGIZSA-O
MW327.36 g/mol
LogP-0.26
Rot. Bonds6

About (Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium

(Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium (PubChem CID 11921634) has the molecular formula C17H19N4O3+ and a molecular weight of 327.36 g/mol. Its IUPAC name is (Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium.

Molecular Properties

Compound Name(Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium
PubChem CID11921634
Molecular FormulaC17H19N4O3+
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name(Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium
SMILESCOC(=O)c1ccc(COc2ccc(/C=[NH+]\N=C(N)N)cc2)cc1
InChIInChI=1S/C17H18N4O3/c1-23-16(22)14-6-2-13(3-7-14)11-24-15-8-4-12(5-9-15)10-20-21-17(18)19/h2-10H,11H2,1H3,(H4,18,19,21)/p+1/b20-10-
InChIKeyKTCJZYRBQXPEDD-JMIUGGIZSA-O
XLogP-0.26
TPSA113.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
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

(Z)-(diaminomethylideneamino)-[(4-methoxycarbonylphenyl)methylidene]azanium
CID 11865258
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-[[4-(3-hydroxyiminobut-1-enyl)phenoxy]methyl]benzoate
CID 2880177
methyl 4-[(4-propanoylphenoxy)methyl]benzoate
CID 877977
methyl 4-[[4-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60880616
(E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium
CID 9058127
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6902718
methyl 4-[[4-[[benzyl(phenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 5053665
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[(4-amino-3-methylphenoxy)methyl]benzoate
CID 28942601

Frequently Asked Questions

What is the IUPAC name of (Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium?
The IUPAC name of (Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium (CID 11921634) is (Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium.
What is the SMILES notation for (Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium?
The canonical SMILES for (Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium is COC(=O)c1ccc(COc2ccc(/C=[NH+]\N=C(N)N)cc2)cc1.
What is the InChIKey of (Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium?
The InChIKey is KTCJZYRBQXPEDD-JMIUGGIZSA-O. The full InChI is InChI=1S/C17H18N4O3/c1-23-16(22)14-6-2-13(3-7-14)11-24-15-8-4-12(5-9-15)10-20-21-17(18)19/h2-10H,11H2,1H3,(H4,18,19,21)/p+1/b20-10-.
What are the key properties of (Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium?
(Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium has a molecular weight of 327.36 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(diaminomethylideneamino)-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]azanium is sourced from PubChem (CID 11921634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).