1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine

C19H21Br2N5O4 — CID 161283561

IUPAC1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine
SMILESCOc1cc(C=NN=C(N)NN=Cc2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC
InChIInChI=1S/C19H21Br2N5O4/c1-27-15-7-11(5-13(20)17(15)29-3)9-23-25-19(22)26-24-10-12-6-14(21)18(30-4)16(8-12)28-2/h5-10H,1-4H3,(H3,22,25,26)
InChIKeyPWLQOBZOIRKPIM-UHFFFAOYSA-N
MW543.22 g/mol
LogP3.52
Rot. Bonds8

About 1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine

1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine (PubChem CID 161283561) has the molecular formula C19H21Br2N5O4 and a molecular weight of 543.22 g/mol. Its IUPAC name is 1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine
PubChem CID161283561
Molecular FormulaC19H21Br2N5O4
Molecular Weight543.22 g/mol
Exact Mass541.00
IUPAC Name1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine
SMILESCOc1cc(C=NN=C(N)NN=Cc2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC
InChIInChI=1S/C19H21Br2N5O4/c1-27-15-7-11(5-13(20)17(15)29-3)9-23-25-19(22)26-24-10-12-6-14(21)18(30-4)16(8-12)28-2/h5-10H,1-4H3,(H3,22,25,26)
InChIKeyPWLQOBZOIRKPIM-UHFFFAOYSA-N
XLogP3.52
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.22
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1,2-bis[(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 137055372
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]methanamine
CID 110507338
N'-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 9120919
2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine
CID 168592761
[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
N-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 1102193
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
2-[2-bromo-4-[(carbamoylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 840658
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine (CID 161283561) is 1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine is COc1cc(C=NN=C(N)NN=Cc2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC.
What is the InChIKey of 1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine?
The InChIKey is PWLQOBZOIRKPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2N5O4/c1-27-15-7-11(5-13(20)17(15)29-3)9-23-25-19(22)26-24-10-12-6-14(21)18(30-4)16(8-12)28-2/h5-10H,1-4H3,(H3,22,25,26).
What are the key properties of 1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine?
1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine has a molecular weight of 543.22 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]guanidine is sourced from PubChem (CID 161283561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).