5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane

C28H34N4O3 — CID 157128108

IUPAC5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane
SMILESC.Cc1ccc(NC(=O)c2cc(O)ccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIInChI=1S/C27H30N4O3.CH4/c1-19-4-8-21(9-5-19)28-27(34)24-18-23(32)12-13-25(24)29-26(33)20-6-10-22(11-7-20)31-15-3-14-30(2)16-17-31;/h4-13,18,32H,3,14-17H2,1-2H3,(H,28,34)(H,29,33);1H4
InChIKeyAISWECQLSIPKEF-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.98
Rot. Bonds5

About 5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane

5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane (PubChem CID 157128108) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane.

Molecular Properties

Compound Name5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane
PubChem CID157128108
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane
SMILESC.Cc1ccc(NC(=O)c2cc(O)ccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1
InChIInChI=1S/C27H30N4O3.CH4/c1-19-4-8-21(9-5-19)28-27(34)24-18-23(32)12-13-25(24)29-26(33)20-6-10-22(11-7-20)31-15-3-14-30(2)16-17-31;/h4-13,18,32H,3,14-17H2,1-2H3,(H,28,34)(H,29,33);1H4
InChIKeyAISWECQLSIPKEF-UHFFFAOYSA-N
XLogP4.98
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
N-(3-chlorophenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide
CID 118723665
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide
CID 59108378
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
CID 69442778
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 1132517
N-(2-amino-5-methylphenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 59737553
N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 59108390
4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42157583
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
N-(2,4-dimethylphenyl)-4-piperidin-1-ylbenzamide
CID 21173697
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane?
The IUPAC name of 5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane (CID 157128108) is 5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane.
What is the SMILES notation for 5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane?
The canonical SMILES for 5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane is C.Cc1ccc(NC(=O)c2cc(O)ccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)cc1.
What is the InChIKey of 5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane?
The InChIKey is AISWECQLSIPKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3.CH4/c1-19-4-8-21(9-5-19)28-27(34)24-18-23(32)12-13-25(24)29-26(33)20-6-10-22(11-7-20)31-15-3-14-30(2)16-17-31;/h4-13,18,32H,3,14-17H2,1-2H3,(H,28,34)(H,29,33);1H4.
What are the key properties of 5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane?
5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane has a molecular weight of 474.61 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]-N-(4-methylphenyl)benzamide;methane is sourced from PubChem (CID 157128108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).