1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine

C16H15ClIN5O4 — CID 135699769

IUPAC1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine
SMILESCOc1cc(/C=N/N/C(N)=N\[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClIN5O4/c1-26-14-7-11(8-20-21-16(19)22-23(24)25)6-13(18)15(14)27-9-10-2-4-12(17)5-3-10/h2-8H,9H2,1H3,(H3,19,21,22)/b20-8+
InChIKeyOIMADDFFKOKFRJ-DNTJNYDQSA-N
MW503.68 g/mol
LogP2.96
Rot. Bonds7

About 1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine

1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine (PubChem CID 135699769) has the molecular formula C16H15ClIN5O4 and a molecular weight of 503.68 g/mol. Its IUPAC name is 1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine.

Molecular Properties

Compound Name1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine
PubChem CID135699769
Molecular FormulaC16H15ClIN5O4
Molecular Weight503.68 g/mol
Exact Mass502.99
IUPAC Name1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine
SMILESCOc1cc(/C=N/N/C(N)=N\[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClIN5O4/c1-26-14-7-11(8-20-21-16(19)22-23(24)25)6-13(18)15(14)27-9-10-2-4-12(17)5-3-10/h2-8H,9H2,1H3,(H3,19,21,22)/b20-8+
InChIKeyOIMADDFFKOKFRJ-DNTJNYDQSA-N
XLogP2.96
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126365218
[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea
CID 5026063
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 99945412
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126317074
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide
CID 91685137
2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126060470
N-[(Z)-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126018460
2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126258117
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245650

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine?
The IUPAC name of 1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine (CID 135699769) is 1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine.
What is the SMILES notation for 1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine?
The canonical SMILES for 1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine is COc1cc(/C=N/N/C(N)=N\[N+](=O)[O-])cc(I)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine?
The InChIKey is OIMADDFFKOKFRJ-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H15ClIN5O4/c1-26-14-7-11(8-20-21-16(19)22-23(24)25)6-13(18)15(14)27-9-10-2-4-12(17)5-3-10/h2-8H,9H2,1H3,(H3,19,21,22)/b20-8+.
What are the key properties of 1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine?
1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine has a molecular weight of 503.68 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine is sourced from PubChem (CID 135699769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).