3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide

C26H22BrN5O2 — CID 11606008

IUPAC3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide
SMILESNC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
InChIKeyXWWAMKGNSKOVNS-UHFFFAOYSA-N
MW516.40 g/mol
LogP4.64
Rot. Bonds6

About 3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide

3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide (PubChem CID 11606008) has the molecular formula C26H22BrN5O2 and a molecular weight of 516.40 g/mol. Its IUPAC name is 3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide
PubChem CID11606008
Molecular FormulaC26H22BrN5O2
Molecular Weight516.40 g/mol
Exact Mass515.10
IUPAC Name3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide
SMILESNC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
InChIKeyXWWAMKGNSKOVNS-UHFFFAOYSA-N
XLogP4.64
TPSA115.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 54.64
H-Bond Donors ≤ 53
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 3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide (CID 11606008) is 3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide is NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide?
The InChIKey is XWWAMKGNSKOVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33).
What are the key properties of 3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide?
3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide has a molecular weight of 516.40 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[1-[2-(diaminomethylideneamino)-2-oxoethyl]-5-phenylpyrrol-2-yl]phenyl]benzamide is sourced from PubChem (CID 11606008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).