5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide

C31H37BrN6O2 — CID 58712828

IUPAC5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
SMILESCCN1CC(NCc2ccc(C(=O)Nc3ccc(Br)cc3C(=O)N/N=C/c3ccc(C)c(C)c3)cc2)CN1CC
InChIInChI=1S/C31H37BrN6O2/c1-5-37-19-27(20-38(37)6-2)33-17-23-9-11-25(12-10-23)30(39)35-29-14-13-26(32)16-28(29)31(40)36-34-18-24-8-7-21(3)22(4)15-24/h7-16,18,27,33H,5-6,17,19-20H2,1-4H3,(H,35,39)(H,36,40)/b34-18+
InChIKeyRKYFGXVTAOOYCV-FABQOPTDSA-N
MW605.58 g/mol
LogP5.11
Rot. Bonds10

About 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide

5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide (PubChem CID 58712828) has the molecular formula C31H37BrN6O2 and a molecular weight of 605.58 g/mol. Its IUPAC name is 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
PubChem CID58712828
Molecular FormulaC31H37BrN6O2
Molecular Weight605.58 g/mol
Exact Mass604.22
IUPAC Name5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
SMILESCCN1CC(NCc2ccc(C(=O)Nc3ccc(Br)cc3C(=O)N/N=C/c3ccc(C)c(C)c3)cc2)CN1CC
InChIInChI=1S/C31H37BrN6O2/c1-5-37-19-27(20-38(37)6-2)33-17-23-9-11-25(12-10-23)30(39)35-29-14-13-26(32)16-28(29)31(40)36-34-18-24-8-7-21(3)22(4)15-24/h7-16,18,27,33H,5-6,17,19-20H2,1-4H3,(H,35,39)(H,36,40)/b34-18+
InChIKeyRKYFGXVTAOOYCV-FABQOPTDSA-N
XLogP5.11
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.58
LogP ≤ 55.11
H-Bond Donors ≤ 53
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-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 66638431
5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide
CID 23108160
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-[(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
5-bromo-N-[(E)-(4-methylphenyl)methylideneamino]-2-[[4-[(2-morpholin-4-ylethylamino)methyl]benzoyl]amino]benzamide
CID 23107761
5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639215
5-bromo-2-[[4-[[2-(diethylamino)ethylamino]methyl]benzoyl]amino]-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 23107642
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
2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]amino]-5-bromo-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638601

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide (CID 58712828) is 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide is CCN1CC(NCc2ccc(C(=O)Nc3ccc(Br)cc3C(=O)N/N=C/c3ccc(C)c(C)c3)cc2)CN1CC.
What is the InChIKey of 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide?
The InChIKey is RKYFGXVTAOOYCV-FABQOPTDSA-N. The full InChI is InChI=1S/C31H37BrN6O2/c1-5-37-19-27(20-38(37)6-2)33-17-23-9-11-25(12-10-23)30(39)35-29-14-13-26(32)16-28(29)31(40)36-34-18-24-8-7-21(3)22(4)15-24/h7-16,18,27,33H,5-6,17,19-20H2,1-4H3,(H,35,39)(H,36,40)/b34-18+.
What are the key properties of 5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide?
5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide has a molecular weight of 605.58 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 58712828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).