1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine

C16H18ClN7O4 — CID 173416809

IUPAC1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine
SMILESNC(N)=NN=C(N)N(OCc1ccc(Cl)cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18ClN7O4/c17-13-5-1-11(2-6-13)9-27-24(16(20)22-21-15(18)19)28-10-12-3-7-14(8-4-12)23(25)26/h1-8H,9-10H2,(H2,20,22)(H4,18,19,21)
InChIKeyYIHCCZLXGCBWER-UHFFFAOYSA-N
MW407.82 g/mol
LogP1.62
Rot. Bonds8

About 1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine

1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine (PubChem CID 173416809) has the molecular formula C16H18ClN7O4 and a molecular weight of 407.82 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine
PubChem CID173416809
Molecular FormulaC16H18ClN7O4
Molecular Weight407.82 g/mol
Exact Mass407.11
IUPAC Name1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine
SMILESNC(N)=NN=C(N)N(OCc1ccc(Cl)cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18ClN7O4/c17-13-5-1-11(2-6-13)9-27-24(16(20)22-21-15(18)19)28-10-12-3-7-14(8-4-12)23(25)26/h1-8H,9-10H2,(H2,20,22)(H4,18,19,21)
InChIKeyYIHCCZLXGCBWER-UHFFFAOYSA-N
XLogP1.62
TPSA167.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine (CID 173416809) is 1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine is NC(N)=NN=C(N)N(OCc1ccc(Cl)cc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine?
The InChIKey is YIHCCZLXGCBWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN7O4/c17-13-5-1-11(2-6-13)9-27-24(16(20)22-21-15(18)19)28-10-12-3-7-14(8-4-12)23(25)26/h1-8H,9-10H2,(H2,20,22)(H4,18,19,21).
What are the key properties of 1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine?
1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine has a molecular weight of 407.82 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methoxy]-2-(diaminomethylideneamino)-1-[(4-nitrophenyl)methoxy]guanidine is sourced from PubChem (CID 173416809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).