2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide

C31H38BrN5O4 — CID 23107878

IUPAC2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CNCCCN(CCO)CCO)cc2)cc1C
InChIInChI=1S/C31H38BrN5O4/c1-22-4-5-25(18-23(22)2)21-34-36-31(41)28-19-27(32)10-11-29(28)35-30(40)26-8-6-24(7-9-26)20-33-12-3-13-37(14-16-38)15-17-39/h4-11,18-19,21,33,38-39H,3,12-17,20H2,1-2H3,(H,35,40)(H,36,41)/b34-21+
InChIKeyBKUUICFUURQWEV-KEIPNQJHSA-N
MW624.58 g/mol
LogP3.85
Rot. Bonds15

About 2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide

2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide (PubChem CID 23107878) has the molecular formula C31H38BrN5O4 and a molecular weight of 624.58 g/mol. Its IUPAC name is 2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
PubChem CID23107878
Molecular FormulaC31H38BrN5O4
Molecular Weight624.58 g/mol
Exact Mass623.21
IUPAC Name2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CNCCCN(CCO)CCO)cc2)cc1C
InChIInChI=1S/C31H38BrN5O4/c1-22-4-5-25(18-23(22)2)21-34-36-31(41)28-19-27(32)10-11-29(28)35-30(40)26-8-6-24(7-9-26)20-33-12-3-13-37(14-16-38)15-17-39/h4-11,18-19,21,33,38-39H,3,12-17,20H2,1-2H3,(H,35,40)(H,36,41)/b34-21+
InChIKeyBKUUICFUURQWEV-KEIPNQJHSA-N
XLogP3.85
TPSA126.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.58
LogP ≤ 53.85
H-Bond Donors ≤ 55
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

5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107642
5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
CID 58712828
5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide
CID 23108160
5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide
CID 23107761
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 66638646
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 66637764
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
N-[4-bromo-2-[[(E)-(3,4-dimethylphenyl)methylideneamino]carbamoyl]phenyl]pyridine-2-carboxamide
CID 58712842
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638194
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-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639215

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide?
The IUPAC name of 2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide (CID 23107878) is 2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide is Cc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CNCCCN(CCO)CCO)cc2)cc1C.
What is the InChIKey of 2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide?
The InChIKey is BKUUICFUURQWEV-KEIPNQJHSA-N. The full InChI is InChI=1S/C31H38BrN5O4/c1-22-4-5-25(18-23(22)2)21-34-36-31(41)28-19-27(32)10-11-29(28)35-30(40)26-8-6-24(7-9-26)20-33-12-3-13-37(14-16-38)15-17-39/h4-11,18-19,21,33,38-39H,3,12-17,20H2,1-2H3,(H,35,40)(H,36,41)/b34-21+.
What are the key properties of 2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide?
2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide has a molecular weight of 624.58 g/mol, XLogP of 3.85, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 23107878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).