2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide

C31H37BrN4O4 — CID 66638601

IUPAC2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide
SMILESCCOCCN(CCOCC)Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C31H37BrN4O4/c1-4-39-18-16-36(17-19-40-5-2)22-25-10-12-26(13-11-25)30(37)34-29-15-14-27(32)20-28(29)31(38)35-33-21-24-8-6-23(3)7-9-24/h6-15,20-21H,4-5,16-19,22H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyMDAALORPPQHZSC-UHFFFAOYSA-N
MW609.57 g/mol
LogP5.65
Rot. Bonds15

About 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide

2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide (PubChem CID 66638601) has the molecular formula C31H37BrN4O4 and a molecular weight of 609.57 g/mol. Its IUPAC name is 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide
PubChem CID66638601
Molecular FormulaC31H37BrN4O4
Molecular Weight609.57 g/mol
Exact Mass608.20
IUPAC Name2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide
SMILESCCOCCN(CCOCC)Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C31H37BrN4O4/c1-4-39-18-16-36(17-19-40-5-2)22-25-10-12-26(13-11-25)30(37)34-29-15-14-27(32)20-28(29)31(38)35-33-21-24-8-6-23(3)7-9-24/h6-15,20-21H,4-5,16-19,22H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyMDAALORPPQHZSC-UHFFFAOYSA-N
XLogP5.65
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.57
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 66637987
5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639215
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 23107901
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638194
5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107642
2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide
CID 66638679
2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
CID 23107878
5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide
CID 23107761
2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 66638714
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639120
5-bromo-2-[[3-(2-hydroxyethylsulfonylmethyl)benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 23107696
5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 66638431

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide?
The IUPAC name of 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide (CID 66638601) is 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide is CCOCCN(CCOCC)Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide?
The InChIKey is MDAALORPPQHZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN4O4/c1-4-39-18-16-36(17-19-40-5-2)22-25-10-12-26(13-11-25)30(37)34-29-15-14-27(32)20-28(29)31(38)35-33-21-24-8-6-23(3)7-9-24/h6-15,20-21H,4-5,16-19,22H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide?
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 609.57 g/mol, XLogP of 5.65, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 66638601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).