N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide

C14H16N4O2 — CID 174337112

IUPACN-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide
SMILESCOc1cc(-n2cccc2)cc(C(=O)N=C(N)N)c1C
InChIInChI=1S/C14H16N4O2/c1-9-11(13(19)17-14(15)16)7-10(8-12(9)20-2)18-5-3-4-6-18/h3-8H,1-2H3,(H4,15,16,17,19)
InChIKeyZGDWPDPPKQHZTQ-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.21
Rot. Bonds3

About N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide

N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide (PubChem CID 174337112) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide
PubChem CID174337112
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide
SMILESCOc1cc(-n2cccc2)cc(C(=O)N=C(N)N)c1C
InChIInChI=1S/C14H16N4O2/c1-9-11(13(19)17-14(15)16)7-10(8-12(9)20-2)18-5-3-4-6-18/h3-8H,1-2H3,(H4,15,16,17,19)
InChIKeyZGDWPDPPKQHZTQ-UHFFFAOYSA-N
XLogP1.21
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide?
The IUPAC name of N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide (CID 174337112) is N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide is COc1cc(-n2cccc2)cc(C(=O)N=C(N)N)c1C.
What is the InChIKey of N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide?
The InChIKey is ZGDWPDPPKQHZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9-11(13(19)17-14(15)16)7-10(8-12(9)20-2)18-5-3-4-6-18/h3-8H,1-2H3,(H4,15,16,17,19).
What are the key properties of N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide?
N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide has a molecular weight of 272.31 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide is sourced from PubChem (CID 174337112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).