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

C34H40BrN5O2 — CID 66637764

IUPAC5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
SMILESCc1ccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(N4CCCCC4)CC3)cc2)cc1C
InChIInChI=1S/C34H40BrN5O2/c1-24-6-7-27(20-25(24)2)22-36-38-34(42)31-21-29(35)12-13-32(31)37-33(41)28-10-8-26(9-11-28)23-39-18-14-30(15-19-39)40-16-4-3-5-17-40/h6-13,20-22,30H,3-5,14-19,23H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyQCGWTUKHKJBGQW-UHFFFAOYSA-N
MW630.63 g/mol
LogP6.53
Rot. Bonds8

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

5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide (PubChem CID 66637764) has the molecular formula C34H40BrN5O2 and a molecular weight of 630.63 g/mol. Its IUPAC name is 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
PubChem CID66637764
Molecular FormulaC34H40BrN5O2
Molecular Weight630.63 g/mol
Exact Mass629.24
IUPAC Name5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
SMILESCc1ccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(N4CCCCC4)CC3)cc2)cc1C
InChIInChI=1S/C34H40BrN5O2/c1-24-6-7-27(20-25(24)2)22-36-38-34(42)31-21-29(35)12-13-32(31)37-33(41)28-10-8-26(9-11-28)23-39-18-14-30(15-19-39)40-16-4-3-5-17-40/h6-13,20-22,30H,3-5,14-19,23H2,1-2H3,(H,37,41)(H,38,42)
InChIKeyQCGWTUKHKJBGQW-UHFFFAOYSA-N
XLogP6.53
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide
CID 23108160
5-chloro-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 66638739
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 66638646
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-[(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-[[(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-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 23107708
5-bromo-N-[2-(3-methoxyphenyl)ethyl]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 147969653
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 23107775
2-[[4-[[3-[bis(2-hydroxyethyl)amino]propylamino]methyl]benzoyl]amino]-5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]benzamide
CID 23107878

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide?
The IUPAC name of 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide (CID 66637764) is 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide is Cc1ccc(C=NNC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(N4CCCCC4)CC3)cc2)cc1C.
What is the InChIKey of 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide?
The InChIKey is QCGWTUKHKJBGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40BrN5O2/c1-24-6-7-27(20-25(24)2)22-36-38-34(42)31-21-29(35)12-13-32(31)37-33(41)28-10-8-26(9-11-28)23-39-18-14-30(15-19-39)40-16-4-3-5-17-40/h6-13,20-22,30H,3-5,14-19,23H2,1-2H3,(H,37,41)(H,38,42).
What are the key properties of 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide?
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide has a molecular weight of 630.63 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 66637764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).