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

C31H37BrN4O5 — CID 66637987

IUPAC2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide
SMILESCCOCCN(CCOCC)Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2cccc(OC)c2)cc1
InChIInChI=1S/C31H37BrN4O5/c1-4-40-17-15-36(16-18-41-5-2)22-23-9-11-25(12-10-23)30(37)34-29-14-13-26(32)20-28(29)31(38)35-33-21-24-7-6-8-27(19-24)39-3/h6-14,19-21H,4-5,15-18,22H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyIVQHRMYZIFISMX-UHFFFAOYSA-N
MW625.56 g/mol
LogP5.35
Rot. Bonds16

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

2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 66637987) has the molecular formula C31H37BrN4O5 and a molecular weight of 625.56 g/mol. Its IUPAC name is 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide
PubChem CID66637987
Molecular FormulaC31H37BrN4O5
Molecular Weight625.56 g/mol
Exact Mass624.19
IUPAC Name2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide
SMILESCCOCCN(CCOCC)Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2cccc(OC)c2)cc1
InChIInChI=1S/C31H37BrN4O5/c1-4-40-17-15-36(16-18-41-5-2)22-23-9-11-25(12-10-23)30(37)34-29-14-13-26(32)20-28(29)31(38)35-33-21-24-7-6-8-27(19-24)39-3/h6-14,19-21H,4-5,15-18,22H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyIVQHRMYZIFISMX-UHFFFAOYSA-N
XLogP5.35
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.56
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(4-methylphenyl)methylideneamino]benzamide
CID 66638601
5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 23108099
5-chloro-2-[[4-[[2-hydroxyethyl(methyl)amino]methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 23108076
2-[[4-[[bis(2-hydroxypropyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-fluorophenyl)methylideneamino]benzamide
CID 66638679
5-bromo-2-[(3,5-dimethoxybenzoyl)amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107445
4-bromo-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 6907430
5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107642
5-bromo-2-ethoxy-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 71960212
5-bromo-2-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 5335668
5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide
CID 66637702
5-bromo-N-[(3-methoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 71960112
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-[(3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide (CID 66637987) is 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide is CCOCCN(CCOCC)Cc1ccc(C(=O)Nc2ccc(Br)cc2C(=O)NN=Cc2cccc(OC)c2)cc1.
What is the InChIKey of 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is IVQHRMYZIFISMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN4O5/c1-4-40-17-15-36(16-18-41-5-2)22-23-9-11-25(12-10-23)30(37)34-29-14-13-26(32)20-28(29)31(38)35-33-21-24-7-6-8-27(19-24)39-3/h6-14,19-21H,4-5,15-18,22H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide?
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 625.56 g/mol, XLogP of 5.35, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 66637987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).