2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide

C28H30BrFN4O4 — CID 66638679

IUPAC2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide
SMILESCC(O)CN(Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2cccc(F)c2)cc1)CC(C)O
InChIInChI=1S/C28H30BrFN4O4/c1-18(35)15-34(16-19(2)36)17-20-6-8-22(9-7-20)27(37)32-26-11-10-23(29)13-25(26)28(38)33-31-14-21-4-3-5-24(30)12-21/h3-14,18-19,35-36H,15-17H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyULWNYVBRVKLCEW-UHFFFAOYSA-N
MW585.47 g/mol
LogP4.17
Rot. Bonds11

About 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide

2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide (PubChem CID 66638679) has the molecular formula C28H30BrFN4O4 and a molecular weight of 585.47 g/mol. Its IUPAC name is 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide
PubChem CID66638679
Molecular FormulaC28H30BrFN4O4
Molecular Weight585.47 g/mol
Exact Mass584.14
IUPAC Name2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide
SMILESCC(O)CN(Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2cccc(F)c2)cc1)CC(C)O
InChIInChI=1S/C28H30BrFN4O4/c1-18(35)15-34(16-19(2)36)17-20-6-8-22(9-7-20)27(37)32-26-11-10-23(29)13-25(26)28(38)33-31-14-21-4-3-5-24(30)12-21/h3-14,18-19,35-36H,15-17H2,1-2H3,(H,32,37)(H,33,38)
InChIKeyULWNYVBRVKLCEW-UHFFFAOYSA-N
XLogP4.17
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.47
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(E)-(3-fluorophenyl)methylideneamino]-2-[[4-[[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]benzoyl]amino]benzamide
CID 23107943
2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 66638714
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 66637987
2-[(4-fluorobenzoyl)amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23108146
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638601
5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107642
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(E)-(3-fluorophenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-fluorophenyl)methylideneamino]benzamide
CID 23107569
N-[4-bromo-2-[[(3-methylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-4-carboxamide
CID 66638175
3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(3,4-dimethylphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638875
N-[(E)-(3-fluorophenyl)methylideneamino]-2-[(4-methoxybenzoyl)amino]benzamide
CID 23107609
3-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638947
2-[[3-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-[3-(diethylamino)-2-hydroxypropoxy]-N-[(3,4-dimethylphenyl)methylideneamino]benzamide
CID 66639019

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide?
The IUPAC name of 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide (CID 66638679) is 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide?
The canonical SMILES for 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide is CC(O)CN(Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2cccc(F)c2)cc1)CC(C)O.
What is the InChIKey of 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide?
The InChIKey is ULWNYVBRVKLCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrFN4O4/c1-18(35)15-34(16-19(2)36)17-20-6-8-22(9-7-20)27(37)32-26-11-10-23(29)13-25(26)28(38)33-31-14-21-4-3-5-24(30)12-21/h3-14,18-19,35-36H,15-17H2,1-2H3,(H,32,37)(H,33,38).
What are the key properties of 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide?
2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide has a molecular weight of 585.47 g/mol, XLogP of 4.17, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide is sourced from PubChem (CID 66638679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).