5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide

C30H35BrN6O3 — CID 66638431

IUPAC5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
SMILESCCN1CC(NCc2ccc(C(=O)Nc3ccc(Br)cc3C(=O)NN=Cc3ccc(OC)cc3)cc2)CN1CC
InChIInChI=1S/C30H35BrN6O3/c1-4-36-19-25(20-37(36)5-2)32-17-21-6-10-23(11-7-21)29(38)34-28-15-12-24(31)16-27(28)30(39)35-33-18-22-8-13-26(40-3)14-9-22/h6-16,18,25,32H,4-5,17,19-20H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyZJAMDVMRNVJXRL-UHFFFAOYSA-N
MW607.55 g/mol
LogP4.50
Rot. Bonds11

About 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide

5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 66638431) has the molecular formula C30H35BrN6O3 and a molecular weight of 607.55 g/mol. Its IUPAC name is 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
PubChem CID66638431
Molecular FormulaC30H35BrN6O3
Molecular Weight607.55 g/mol
Exact Mass606.20
IUPAC Name5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
SMILESCCN1CC(NCc2ccc(C(=O)Nc3ccc(Br)cc3C(=O)NN=Cc3ccc(OC)cc3)cc2)CN1CC
InChIInChI=1S/C30H35BrN6O3/c1-4-36-19-25(20-37(36)5-2)32-17-21-6-10-23(11-7-21)29(38)34-28-15-12-24(31)16-27(28)30(39)35-33-18-22-8-13-26(40-3)14-9-22/h6-16,18,25,32H,4-5,17,19-20H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyZJAMDVMRNVJXRL-UHFFFAOYSA-N
XLogP4.50
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.55
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
CID 58712828
5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 23107764
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 23107775
5-bromo-2-[[4-[(2-ethylsulfanylethylamino)methyl]benzoyl]amino]-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 23108099
5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639215
5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide
CID 23107761
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 4614561
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
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 66637987
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638601
N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 23107340

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide (CID 66638431) is 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide is CCN1CC(NCc2ccc(C(=O)Nc3ccc(Br)cc3C(=O)NN=Cc3ccc(OC)cc3)cc2)CN1CC.
What is the InChIKey of 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is ZJAMDVMRNVJXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN6O3/c1-4-36-19-25(20-37(36)5-2)32-17-21-6-10-23(11-7-21)29(38)34-28-15-12-24(31)16-27(28)30(39)35-33-18-22-8-13-26(40-3)14-9-22/h6-16,18,25,32H,4-5,17,19-20H2,1-3H3,(H,34,38)(H,35,39).
What are the key properties of 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide?
5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 607.55 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 66638431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).