N-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide

C21H22N4O2 — CID 11646236

IUPACN-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide
SMILESCCOc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1
InChIInChI=1S/C21H22N4O2/c1-2-27-17-10-8-16(9-11-17)19-13-12-18(15-6-4-3-5-7-15)25(19)14-20(26)24-21(22)23/h3-13H,2,14H2,1H3,(H4,22,23,24,26)
InChIKeyGEORIOZJENXUBF-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.02
Rot. Bonds6

About N-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide

N-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide (PubChem CID 11646236) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide
PubChem CID11646236
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide
SMILESCCOc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1
InChIInChI=1S/C21H22N4O2/c1-2-27-17-10-8-16(9-11-17)19-13-12-18(15-6-4-3-5-7-15)25(19)14-20(26)24-21(22)23/h3-13H,2,14H2,1H3,(H4,22,23,24,26)
InChIKeyGEORIOZJENXUBF-UHFFFAOYSA-N
XLogP3.02
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.02
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)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide?
The IUPAC name of N-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide (CID 11646236) is N-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide.
What is the SMILES notation for N-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide?
The canonical SMILES for N-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide is CCOc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)N=C(N)N)cc1.
What is the InChIKey of N-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide?
The InChIKey is GEORIOZJENXUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-27-17-10-8-16(9-11-17)19-13-12-18(15-6-4-3-5-7-15)25(19)14-20(26)24-21(22)23/h3-13H,2,14H2,1H3,(H4,22,23,24,26).
What are the key properties of N-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide?
N-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide has a molecular weight of 362.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-[2-(4-ethoxyphenyl)-5-phenylpyrrol-1-yl]acetamide is sourced from PubChem (CID 11646236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).